3-[(4-tert-butylphenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole

C18H21N3S2 — CID 679994

IUPAC3-[(4-tert-butylphenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole
SMILESCn1c(SCc2ccc(C(C)(C)C)cc2)nnc1-c1cccs1
InChIInChI=1S/C18H21N3S2/c1-18(2,3)14-9-7-13(8-10-14)12-23-17-20-19-16(21(17)4)15-6-5-11-22-15/h5-11H,12H2,1-4H3
InChIKeyLBBOQIQYPQBDHO-UHFFFAOYSA-N
MW343.52 g/mol
LogP5.13
Rot. Bonds4

About 3-[(4-tert-butylphenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole

3-[(4-tert-butylphenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole (PubChem CID 679994) has the molecular formula C18H21N3S2 and a molecular weight of 343.52 g/mol. Its IUPAC name is 3-[(4-tert-butylphenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-tert-butylphenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole
PubChem CID679994
Molecular FormulaC18H21N3S2
Molecular Weight343.52 g/mol
Exact Mass343.12
IUPAC Name3-[(4-tert-butylphenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole
SMILESCn1c(SCc2ccc(C(C)(C)C)cc2)nnc1-c1cccs1
InChIInChI=1S/C18H21N3S2/c1-18(2,3)14-9-7-13(8-10-14)12-23-17-20-19-16(21(17)4)15-6-5-11-22-15/h5-11H,12H2,1-4H3
InChIKeyLBBOQIQYPQBDHO-UHFFFAOYSA-N
XLogP5.13
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.52
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-3-thiophen-2-yl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 2001525
3-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
CID 865925
3-[(4-fluorophenyl)methylsulfanyl]-4-propyl-5-thiophen-2-yl-1,2,4-triazole
CID 19725635
3-[(4-tert-butylphenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole
CID 7875467
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole
CID 662645
3-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thiophen-2-yl-1,2,4-oxadiazole
CID 10067157
2-[(4-chlorophenyl)methyl]-4-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
CID 39536637
3-[(4-methylphenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 7207023
N-(4-ethylphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1071879
N-[(4-ethylphenyl)methyl]-N-methyl-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24559270
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 1375449
2-[3-[(4-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]acetamide
CID 30283941

Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylphenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole?
The IUPAC name of 3-[(4-tert-butylphenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole (CID 679994) is 3-[(4-tert-butylphenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-[(4-tert-butylphenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole?
The canonical SMILES for 3-[(4-tert-butylphenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole is Cn1c(SCc2ccc(C(C)(C)C)cc2)nnc1-c1cccs1.
What is the InChIKey of 3-[(4-tert-butylphenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole?
The InChIKey is LBBOQIQYPQBDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3S2/c1-18(2,3)14-9-7-13(8-10-14)12-23-17-20-19-16(21(17)4)15-6-5-11-22-15/h5-11H,12H2,1-4H3.
What are the key properties of 3-[(4-tert-butylphenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole?
3-[(4-tert-butylphenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole has a molecular weight of 343.52 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylphenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole is sourced from PubChem (CID 679994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).