4-tert-butyl-1,5-dimethyltriazole;5-tert-butyl-1,4-dimethyltriazole;2-tert-butylpyrimidine;cumene;ethane;furan;1-methylimidazole;hexadecakis(2-methylpropane);1-methylpyrazole;1-methylpyrrole;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;1-propan-2-yltetrazole;pyridine;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene — IUPAC name, SMILES, InChIKey & properties

Name: 4-tert-butyl-1,5-dimethyltriazole;5-tert-butyl-1,4-dimethyltriazole;2-tert-butylpyrimidine;cumene;ethane;furan;1-methylimidazole;hexadecakis(2-methylpropane);1-methylpyrazole;1-methylpyrrole;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;1-propan-2-yltetrazole;pyridine;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 4-tert-butyl-1,5-dimethyltriazole;5-tert-butyl-1,4-dimethyltriazole;2-tert-butylpyrimidine;cumene;ethane;furan;1-methylimidazole;hexadecakis(2-methylpropane);1-methylpyrazole;1-methylpyrrole;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;1-propan-2-yltetrazole;pyridine;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene

4-tert-butyl-1,5-dimethyltriazole;5-tert-butyl-1,4-dimethyltriazole;2-tert-butylpyrimidine;cumene;ethane;furan;1-methylimidazole;hexadecakis(2-methylpropane);1-methylpyrazole;1-methylpyrrole;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;1-propan-2-yltetrazole;pyridine;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene (PubChem CID 157206232) has the molecular formula C191H398N36O5S5 and a molecular weight of 3439.87 g/mol. Its IUPAC name is 4-tert-butyl-1,5-dimethyltriazole;5-tert-butyl-1,4-dimethyltriazole;2-tert-butylpyrimidine;cumene;ethane;furan;1-methylimidazole;hexadecakis(2-methylpropane);1-methylpyrazole;1-methylpyrrole;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;1-propan-2-yltetrazole;pyridine;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene.

Molecular Properties

Compound Name	4-tert-butyl-1,5-dimethyltriazole;5-tert-butyl-1,4-dimethyltriazole;2-tert-butylpyrimidine;cumene;ethane;furan;1-methylimidazole;hexadecakis(2-methylpropane);1-methylpyrazole;1-methylpyrrole;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;1-propan-2-yltetrazole;pyridine;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene
PubChem CID	157206232
Molecular Formula	C191H398N36O5S5
Molecular Weight	3439.87 g/mol
Exact Mass	3437.06
IUPAC Name	4-tert-butyl-1,5-dimethyltriazole;5-tert-butyl-1,4-dimethyltriazole;2-tert-butylpyrimidine;cumene;ethane;furan;1-methylimidazole;hexadecakis(2-methylpropane);1-methylpyrazole;1-methylpyrrole;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;1-propan-2-yltetrazole;pyridine;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene
SMILES	CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)(C)c1ncccn1.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)c1ccccc1.CC(C)n1cnnn1.Cc1c(C(C)(C)C)nnn1C.Cc1nnn(C)c1C(C)(C)C.Cn1cccc1.Cn1cccn1.Cn1ccnc1.Cn1cncn1.Cn1cnnc1.c1ccncc1.c1ccoc1.c1ccsc1.c1cnoc1.c1cnsc1.c1cocn1.c1cscn1.c1ncon1.c1ncsn1.c1nnco1.c1nncs1
InChI	InChI=1S/C9H12.2C8H15N3.C8H12N2.C5H7N.C5H5N.C4H8N4.2C4H6N2.C4H4O.C4H4S.16C4H10.2C3H5N3.2C3H3NO.2C3H3NS.2C2H2N2O.2C2H2N2S.19C2H6/c1-8(2)9-6-4-3-5-7-9;1-6-7(8(2,3)4)9-10-11(6)5;1-6-7(8(2,3)4)11(5)10-9-6;1-8(2,3)7-9-5-4-6-10-7;1-6-4-2-3-5-6;1-2-4-6-5-3-1;1-4(2)8-3-5-6-7-8;1-6-3-2-5-4-6;1-6-4-2-3-5-6;21-2-4-5-3-1;161-4(2)3;1-6-2-4-5-3-6;1-6-3-4-2-5-6;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-3-4-2-5-1;1-3-2-5-4-1;1-3-4-2-5-1;1-3-2-5-4-1;191-2/h3-8H,1-2H3;21-5H3;4-6H,1-3H3;2-5H,1H3;1-5H;3-4H,1-2H3;22-4H,1H3;21-4H;164H,1-3H3;22-3H,1H3;41-3H;41-2H;19*1-2H3
InChIKey	ARJWBMCRWWXKTP-UHFFFAOYSA-N
XLogP	64.23
TPSA	466.06 Å²
H-Bond Donors
H-Bond Acceptors	46
Rotatable Bonds	2
Heavy Atoms	237
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3439.87
LogP ≤ 5	64.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	46

Analyze 4-tert-butyl-1,5-dimethyltriazole;5-tert-butyl-1,4-dimethyltriazole;2-tert-butylpyrimidine;cumene;ethane;furan;1-methylimidazole;hexadecakis(2-methylpropane);1-methylpyrazole;1-methylpyrrole;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;1-propan-2-yltetrazole;pyridine;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1,5-dimethyltriazole;5-tert-butyl-1,4-dimethyltriazole;2-tert-butylpyrimidine;cumene;ethane;furan;1-methylimidazole;hexadecakis(2-methylpropane);1-methylpyrazole;1-methylpyrrole;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;1-propan-2-yltetrazole;pyridine;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene?

The IUPAC name of 4-tert-butyl-1,5-dimethyltriazole;5-tert-butyl-1,4-dimethyltriazole;2-tert-butylpyrimidine;cumene;ethane;furan;1-methylimidazole;hexadecakis(2-methylpropane);1-methylpyrazole;1-methylpyrrole;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;1-propan-2-yltetrazole;pyridine;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene (CID 157206232) is 4-tert-butyl-1,5-dimethyltriazole;5-tert-butyl-1,4-dimethyltriazole;2-tert-butylpyrimidine;cumene;ethane;furan;1-methylimidazole;hexadecakis(2-methylpropane);1-methylpyrazole;1-methylpyrrole;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;1-propan-2-yltetrazole;pyridine;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene.

What is the SMILES notation for 4-tert-butyl-1,5-dimethyltriazole;5-tert-butyl-1,4-dimethyltriazole;2-tert-butylpyrimidine;cumene;ethane;furan;1-methylimidazole;hexadecakis(2-methylpropane);1-methylpyrazole;1-methylpyrrole;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;1-propan-2-yltetrazole;pyridine;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene?

The canonical SMILES for 4-tert-butyl-1,5-dimethyltriazole;5-tert-butyl-1,4-dimethyltriazole;2-tert-butylpyrimidine;cumene;ethane;furan;1-methylimidazole;hexadecakis(2-methylpropane);1-methylpyrazole;1-methylpyrrole;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;1-propan-2-yltetrazole;pyridine;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)(C)c1ncccn1.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)c1ccccc1.CC(C)n1cnnn1.Cc1c(C(C)(C)C)nnn1C.Cc1nnn(C)c1C(C)(C)C.Cn1cccc1.Cn1cccn1.Cn1ccnc1.Cn1cncn1.Cn1cnnc1.c1ccncc1.c1ccoc1.c1ccsc1.c1cnoc1.c1cnsc1.c1cocn1.c1cscn1.c1ncon1.c1ncsn1.c1nnco1.c1nncs1.

What is the InChIKey of 4-tert-butyl-1,5-dimethyltriazole;5-tert-butyl-1,4-dimethyltriazole;2-tert-butylpyrimidine;cumene;ethane;furan;1-methylimidazole;hexadecakis(2-methylpropane);1-methylpyrazole;1-methylpyrrole;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;1-propan-2-yltetrazole;pyridine;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene?

The InChIKey is ARJWBMCRWWXKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12.2C8H15N3.C8H12N2.C5H7N.C5H5N.C4H8N4.2C4H6N2.C4H4O.C4H4S.16C4H10.2C3H5N3.2C3H3NO.2C3H3NS.2C2H2N2O.2C2H2N2S.19C2H6/c1-8(2)9-6-4-3-5-7-9;1-6-7(8(2,3)4)9-10-11(6)5;1-6-7(8(2,3)4)11(5)10-9-6;1-8(2,3)7-9-5-4-6-10-7;1-6-4-2-3-5-6;1-2-4-6-5-3-1;1-4(2)8-3-5-6-7-8;1-6-3-2-5-4-6;1-6-4-2-3-5-6;2*1-2-4-5-3-1;16*1-4(2)3;1-6-2-4-5-3-6;1-6-3-4-2-5-6;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-3-4-2-5-1;1-3-2-5-4-1;1-3-4-2-5-1;1-3-2-5-4-1;19*1-2/h3-8H,1-2H3;2*1-5H3;4-6H,1-3H3;2-5H,1H3;1-5H;3-4H,1-2H3;2*2-4H,1H3;2*1-4H;16*4H,1-3H3;2*2-3H,1H3;4*1-3H;4*1-2H;19*1-2H3.

What are the key properties of 4-tert-butyl-1,5-dimethyltriazole;5-tert-butyl-1,4-dimethyltriazole;2-tert-butylpyrimidine;cumene;ethane;furan;1-methylimidazole;hexadecakis(2-methylpropane);1-methylpyrazole;1-methylpyrrole;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;1-propan-2-yltetrazole;pyridine;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene?

Where does this data come from?

All data for 4-tert-butyl-1,5-dimethyltriazole;5-tert-butyl-1,4-dimethyltriazole;2-tert-butylpyrimidine;cumene;ethane;furan;1-methylimidazole;hexadecakis(2-methylpropane);1-methylpyrazole;1-methylpyrrole;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;1-propan-2-yltetrazole;pyridine;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene is sourced from PubChem (CID 157206232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).