4-(3-methylphenyl)-3-prop-2-ynylsulfanyl-5-thiophen-2-yl-1,2,4-triazole

C16H13N3S2 — CID 7112686

IUPAC4-(3-methylphenyl)-3-prop-2-ynylsulfanyl-5-thiophen-2-yl-1,2,4-triazole
SMILESC#CCSc1nnc(-c2cccs2)n1-c1cccc(C)c1
InChIInChI=1S/C16H13N3S2/c1-3-9-21-16-18-17-15(14-8-5-10-20-14)19(16)13-7-4-6-12(2)11-13/h1,4-8,10-11H,9H2,2H3
InChIKeyMLRQFOWWHUHUKP-UHFFFAOYSA-N
MW311.44 g/mol
LogP4.03
Rot. Bonds4

About 4-(3-methylphenyl)-3-prop-2-ynylsulfanyl-5-thiophen-2-yl-1,2,4-triazole

4-(3-methylphenyl)-3-prop-2-ynylsulfanyl-5-thiophen-2-yl-1,2,4-triazole (PubChem CID 7112686) has the molecular formula C16H13N3S2 and a molecular weight of 311.44 g/mol. Its IUPAC name is 4-(3-methylphenyl)-3-prop-2-ynylsulfanyl-5-thiophen-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name4-(3-methylphenyl)-3-prop-2-ynylsulfanyl-5-thiophen-2-yl-1,2,4-triazole
PubChem CID7112686
Molecular FormulaC16H13N3S2
Molecular Weight311.44 g/mol
Exact Mass311.06
IUPAC Name4-(3-methylphenyl)-3-prop-2-ynylsulfanyl-5-thiophen-2-yl-1,2,4-triazole
SMILESC#CCSc1nnc(-c2cccs2)n1-c1cccc(C)c1
InChIInChI=1S/C16H13N3S2/c1-3-9-21-16-18-17-15(14-8-5-10-20-14)19(16)13-7-4-6-12(2)11-13/h1,4-8,10-11H,9H2,2H3
InChIKeyMLRQFOWWHUHUKP-UHFFFAOYSA-N
XLogP4.03
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.44
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(3-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide
CID 7208011
3-[(4-methylphenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 7207023
2-[[4-(3-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-propyl-1,3-thiazole-4-carboxamide
CID 3981230
2-[[4-(3-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide
CID 5107578
2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone
CID 7257224
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 3940582
2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 856918
3-(2-methylsulfonylethylsulfanyl)-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 78767514
3,4-dihydro-1H-isoquinolin-2-yl-[2-[[4-(3-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone
CID 1200489
3-[(4-methylsulfanylphenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 7846595
methyl 3-oxo-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanoate
CID 2348696
2-[[4-(3-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide
CID 4573167

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylphenyl)-3-prop-2-ynylsulfanyl-5-thiophen-2-yl-1,2,4-triazole?
The IUPAC name of 4-(3-methylphenyl)-3-prop-2-ynylsulfanyl-5-thiophen-2-yl-1,2,4-triazole (CID 7112686) is 4-(3-methylphenyl)-3-prop-2-ynylsulfanyl-5-thiophen-2-yl-1,2,4-triazole.
What is the SMILES notation for 4-(3-methylphenyl)-3-prop-2-ynylsulfanyl-5-thiophen-2-yl-1,2,4-triazole?
The canonical SMILES for 4-(3-methylphenyl)-3-prop-2-ynylsulfanyl-5-thiophen-2-yl-1,2,4-triazole is C#CCSc1nnc(-c2cccs2)n1-c1cccc(C)c1.
What is the InChIKey of 4-(3-methylphenyl)-3-prop-2-ynylsulfanyl-5-thiophen-2-yl-1,2,4-triazole?
The InChIKey is MLRQFOWWHUHUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3S2/c1-3-9-21-16-18-17-15(14-8-5-10-20-14)19(16)13-7-4-6-12(2)11-13/h1,4-8,10-11H,9H2,2H3.
What are the key properties of 4-(3-methylphenyl)-3-prop-2-ynylsulfanyl-5-thiophen-2-yl-1,2,4-triazole?
4-(3-methylphenyl)-3-prop-2-ynylsulfanyl-5-thiophen-2-yl-1,2,4-triazole has a molecular weight of 311.44 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylphenyl)-3-prop-2-ynylsulfanyl-5-thiophen-2-yl-1,2,4-triazole is sourced from PubChem (CID 7112686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).