4-methyl-3-(phenoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole

C13H17N3OS — CID 864171

IUPAC4-methyl-3-(phenoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole
SMILESCC(C)Sc1nnc(COc2ccccc2)n1C
InChIInChI=1S/C13H17N3OS/c1-10(2)18-13-15-14-12(16(13)3)9-17-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3
InChIKeyCGRPKYVIMKAWTJ-UHFFFAOYSA-N
MW263.37 g/mol
LogP2.89
Rot. Bonds5

About 4-methyl-3-(phenoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole

4-methyl-3-(phenoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole (PubChem CID 864171) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 4-methyl-3-(phenoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-(phenoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole
PubChem CID864171
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name4-methyl-3-(phenoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole
SMILESCC(C)Sc1nnc(COc2ccccc2)n1C
InChIInChI=1S/C13H17N3OS/c1-10(2)18-13-15-14-12(16(13)3)9-17-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3
InChIKeyCGRPKYVIMKAWTJ-UHFFFAOYSA-N
XLogP2.89
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclopropyl-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6465814
4-[2-(4-Methyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethyl]-morpholine
CID 649947
4-(4-Ethyl-5-p-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl)-benzonitrile
CID 2045841
6-Methyl-3-[(2-methylphenoxy)methyl]-5,6-dihydro[1,3]thiazolo[2,3-c][1,2,4]triazole
CID 4042187
2-(4-Cyclohexyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 644917
4-Methyl-3-[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethylsulfanyl]-5-(phenoxymethyl)-1,2,4-triazole
CID 648037
2-(4-Methyl-5-p-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-morpholin-4-yl-ethanone
CID 651637
(4-Allyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid
CID 654351
[4-Amino-5-(4-methoxy-phenoxymethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid
CID 655265
(4-Amino-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid
CID 656164
4-[[4-Ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 665176
4-({[5-(phenoxymethyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzonitrile
CID 665394

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(phenoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole?
The IUPAC name of 4-methyl-3-(phenoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole (CID 864171) is 4-methyl-3-(phenoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-(phenoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-(phenoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole is CC(C)Sc1nnc(COc2ccccc2)n1C.
What is the InChIKey of 4-methyl-3-(phenoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole?
The InChIKey is CGRPKYVIMKAWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-10(2)18-13-15-14-12(16(13)3)9-17-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3.
What are the key properties of 4-methyl-3-(phenoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole?
4-methyl-3-(phenoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole has a molecular weight of 263.37 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(phenoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 864171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).