4-(3-methylphenyl)-3-(5-methylthiophen-3-yl)-1H-1,2,4-triazole-5-thione

C14H13N3S2 — CID 843633

IUPAC4-(3-methylphenyl)-3-(5-methylthiophen-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(-n2c(-c3csc(C)c3)n[nH]c2=S)c1
InChIInChI=1S/C14H13N3S2/c1-9-4-3-5-12(6-9)17-13(15-16-14(17)18)11-7-10(2)19-8-11/h3-8H,1-2H3,(H,16,18)
InChIKeyJMHUYNMZNZZQKF-UHFFFAOYSA-N
MW287.41 g/mol
LogP4.28
Rot. Bonds2

About 4-(3-methylphenyl)-3-(5-methylthiophen-3-yl)-1H-1,2,4-triazole-5-thione

4-(3-methylphenyl)-3-(5-methylthiophen-3-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 843633) has the molecular formula C14H13N3S2 and a molecular weight of 287.41 g/mol. Its IUPAC name is 4-(3-methylphenyl)-3-(5-methylthiophen-3-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(3-methylphenyl)-3-(5-methylthiophen-3-yl)-1H-1,2,4-triazole-5-thione
PubChem CID843633
Molecular FormulaC14H13N3S2
Molecular Weight287.41 g/mol
Exact Mass287.06
IUPAC Name4-(3-methylphenyl)-3-(5-methylthiophen-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(-n2c(-c3csc(C)c3)n[nH]c2=S)c1
InChIInChI=1S/C14H13N3S2/c1-9-4-3-5-12(6-9)17-13(15-16-14(17)18)11-7-10(2)19-8-11/h3-8H,1-2H3,(H,16,18)
InChIKeyJMHUYNMZNZZQKF-UHFFFAOYSA-N
XLogP4.28
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Phenyl-5-(thiophen-2-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 676235
4-[2-chloro-5-(trifluoromethyl)phenyl]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 1828691
4-phenyl-3-[2-(phenylmethylthio)ethyl]-1H-1,2,4-triazole-5-thione
CID 2243106
4-(2-methylphenyl)-3-(5-methyl-3-thiophenyl)-1H-1,2,4-triazole-5-thione
CID 843520
5-(5-ethyl-3-thienyl)-4-(2-methylphenyl)-4H-1,2,4-triazol-3-yl hydrosulfide
CID 843558
5-(5-ethyl-3-thienyl)-4-(3-methylphenyl)-4H-1,2,4-triazol-3-yl hydrosulfide
CID 843656
4-(2,5-dimethylphenyl)-5-(5-methyl-3-thienyl)-4H-1,2,4-triazol-3-yl hydrosulfide
CID 843687
4-(3-methylphenyl)-3-(5-propan-2-yl-3-thiophenyl)-1H-1,2,4-triazole-5-thione
CID 843897
5-(4,5-dimethyl-3-thienyl)-4-(3-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 843915
4-Naphthalen-1-yl-5-thiophen-2-ylmethyl-2,4-dihydro-[1,2,4]triazole-3-thione
CID 949744
4-(4-butylphenyl)-5-(thiophen-2-ylmethyl)-4H-1,2,4-triazole-3-thiol
CID 1616727
5-methyl-8-(thiophen-2-yl)-[1,2,4]triazolo[4,3-a]quinolin-1(2H)-one
CID 49865545

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylphenyl)-3-(5-methylthiophen-3-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(3-methylphenyl)-3-(5-methylthiophen-3-yl)-1H-1,2,4-triazole-5-thione (CID 843633) is 4-(3-methylphenyl)-3-(5-methylthiophen-3-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(3-methylphenyl)-3-(5-methylthiophen-3-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(3-methylphenyl)-3-(5-methylthiophen-3-yl)-1H-1,2,4-triazole-5-thione is Cc1cccc(-n2c(-c3csc(C)c3)n[nH]c2=S)c1.
What is the InChIKey of 4-(3-methylphenyl)-3-(5-methylthiophen-3-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is JMHUYNMZNZZQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3S2/c1-9-4-3-5-12(6-9)17-13(15-16-14(17)18)11-7-10(2)19-8-11/h3-8H,1-2H3,(H,16,18).
What are the key properties of 4-(3-methylphenyl)-3-(5-methylthiophen-3-yl)-1H-1,2,4-triazole-5-thione?
4-(3-methylphenyl)-3-(5-methylthiophen-3-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 287.41 g/mol, XLogP of 4.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylphenyl)-3-(5-methylthiophen-3-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 843633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).