3-methyl-4-(1,2,4-triazol-1-yl)benzenecarbothioamide

C10H10N4S — CID 60929947

IUPAC3-methyl-4-(1,2,4-triazol-1-yl)benzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1-n1cncn1
InChIInChI=1S/C10H10N4S/c1-7-4-8(10(11)15)2-3-9(7)14-6-12-5-13-14/h2-6H,1H3,(H2,11,15)
InChIKeyXWSZKGINMMDJTN-UHFFFAOYSA-N
MW218.28 g/mol
LogP1.21
Rot. Bonds2

About 3-methyl-4-(1,2,4-triazol-1-yl)benzenecarbothioamide

3-methyl-4-(1,2,4-triazol-1-yl)benzenecarbothioamide (PubChem CID 60929947) has the molecular formula C10H10N4S and a molecular weight of 218.28 g/mol. Its IUPAC name is 3-methyl-4-(1,2,4-triazol-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name3-methyl-4-(1,2,4-triazol-1-yl)benzenecarbothioamide
PubChem CID60929947
Molecular FormulaC10H10N4S
Molecular Weight218.28 g/mol
Exact Mass218.06
IUPAC Name3-methyl-4-(1,2,4-triazol-1-yl)benzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1-n1cncn1
InChIInChI=1S/C10H10N4S/c1-7-4-8(10(11)15)2-3-9(7)14-6-12-5-13-14/h2-6H,1H3,(H2,11,15)
InChIKeyXWSZKGINMMDJTN-UHFFFAOYSA-N
XLogP1.21
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 51.21
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

[(3R)-3-aminopyrrolidin-1-yl]-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride
CID 119413554
[4-(1-aminoethyl)piperidin-1-yl]-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 119521017
3-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]butanoic acid
CID 119221375
N-(3-amino-2,2-dimethylpropyl)-N,3-dimethyl-4-(1,2,4-triazol-1-yl)benzamide
CID 119657150
[(3R)-3-aminopiperidin-1-yl]-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 124594340
N-(cyclopropylmethyl)-3-methyl-4-(1,2,4-triazol-1-yl)benzamide
CID 166214673
6-(1,2,4-triazol-1-yl)pyridine-3-carbothioamide
CID 2746789
1-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]cyclopentane-1-carboxylic acid
CID 119176697
5-fluoro-2-(1,2,4-triazol-1-yl)benzenecarbothioamide
CID 63674093
2-[2-methylpropyl-[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]acetic acid
CID 119193255
(2R)-4-methyl-2-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]pentanoic acid
CID 119364166
4-[methyl-[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]butanoic acid
CID 119173243

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(1,2,4-triazol-1-yl)benzenecarbothioamide?
The IUPAC name of 3-methyl-4-(1,2,4-triazol-1-yl)benzenecarbothioamide (CID 60929947) is 3-methyl-4-(1,2,4-triazol-1-yl)benzenecarbothioamide.
What is the SMILES notation for 3-methyl-4-(1,2,4-triazol-1-yl)benzenecarbothioamide?
The canonical SMILES for 3-methyl-4-(1,2,4-triazol-1-yl)benzenecarbothioamide is Cc1cc(C(N)=S)ccc1-n1cncn1.
What is the InChIKey of 3-methyl-4-(1,2,4-triazol-1-yl)benzenecarbothioamide?
The InChIKey is XWSZKGINMMDJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4S/c1-7-4-8(10(11)15)2-3-9(7)14-6-12-5-13-14/h2-6H,1H3,(H2,11,15).
What are the key properties of 3-methyl-4-(1,2,4-triazol-1-yl)benzenecarbothioamide?
3-methyl-4-(1,2,4-triazol-1-yl)benzenecarbothioamide has a molecular weight of 218.28 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(1,2,4-triazol-1-yl)benzenecarbothioamide is sourced from PubChem (CID 60929947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).