1-(3-chloro-2-methylphenyl)-3-(1,2,4-triazol-4-yl)thiourea

C10H10ClN5S — CID 718001

IUPAC1-(3-chloro-2-methylphenyl)-3-(1,2,4-triazol-4-yl)thiourea
SMILESCc1c(Cl)cccc1NC(=S)Nn1cnnc1
InChIInChI=1S/C10H10ClN5S/c1-7-8(11)3-2-4-9(7)14-10(17)15-16-5-12-13-6-16/h2-6H,1H3,(H2,14,15,17)
InChIKeyGBNHAENILDIMGQ-UHFFFAOYSA-N
MW267.75 g/mol
LogP2.18
Rot. Bonds2

About 1-(3-chloro-2-methylphenyl)-3-(1,2,4-triazol-4-yl)thiourea

1-(3-chloro-2-methylphenyl)-3-(1,2,4-triazol-4-yl)thiourea (PubChem CID 718001) has the molecular formula C10H10ClN5S and a molecular weight of 267.75 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-(1,2,4-triazol-4-yl)thiourea.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-(1,2,4-triazol-4-yl)thiourea
PubChem CID718001
Molecular FormulaC10H10ClN5S
Molecular Weight267.75 g/mol
Exact Mass267.03
IUPAC Name1-(3-chloro-2-methylphenyl)-3-(1,2,4-triazol-4-yl)thiourea
SMILESCc1c(Cl)cccc1NC(=S)Nn1cnnc1
InChIInChI=1S/C10H10ClN5S/c1-7-8(11)3-2-4-9(7)14-10(17)15-16-5-12-13-6-16/h2-6H,1H3,(H2,14,15,17)
InChIKeyGBNHAENILDIMGQ-UHFFFAOYSA-N
XLogP2.18
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.75
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-Dichlorophenyl)-3-(1,2,4-triazol-4-yl)thiourea
CID 2797460
Thiourea, N-(2-methylphenyl)-N'-4H-1,2,4-triazol-4-yl-
CID 4995483
1-(3-Chloro-2-methylphenyl)-3-(1,2,4-triazol-4-yl)urea
CID 17278360
1-(4-Methylphenyl)-3-(1,2,4-triazol-4-yl)thiourea
CID 841432
1-(2,3-Dimethylphenyl)-3-(1,2,4-triazol-4-yl)thiourea
CID 715993
1-(3-Chloro-4-methylphenyl)-3-(1,2,4-triazol-4-yl)urea
CID 17278361
1-(5-Chloro-2-methylphenyl)-3-(1,2,4-triazol-4-yl)thiourea
CID 19687016
(1,2,4-Triazol-4-ylamino){[2-(trifluoromethyl)phenyl]amino}methane-1-thione
CID 19687020
1-(5-Chloro-2-methylphenyl)-3-(1,2,4-triazol-4-yl)urea
CID 24818640
1-(2,3-Dichlorophenyl)-3-(1,2,4-triazol-4-yl)thiourea
CID 969888
1-(4-Ethylphenyl)-3-(1,2,4-triazol-4-yl)thiourea
CID 4024939
1-(3-Chloro-4-fluorophenyl)-3-(1,2,4-triazol-4-yl)thiourea
CID 844263

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3-(1,2,4-triazol-4-yl)thiourea?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-(1,2,4-triazol-4-yl)thiourea (CID 718001) is 1-(3-chloro-2-methylphenyl)-3-(1,2,4-triazol-4-yl)thiourea.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-(1,2,4-triazol-4-yl)thiourea?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-(1,2,4-triazol-4-yl)thiourea is Cc1c(Cl)cccc1NC(=S)Nn1cnnc1.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-(1,2,4-triazol-4-yl)thiourea?
The InChIKey is GBNHAENILDIMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN5S/c1-7-8(11)3-2-4-9(7)14-10(17)15-16-5-12-13-6-16/h2-6H,1H3,(H2,14,15,17).
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-(1,2,4-triazol-4-yl)thiourea?
1-(3-chloro-2-methylphenyl)-3-(1,2,4-triazol-4-yl)thiourea has a molecular weight of 267.75 g/mol, XLogP of 2.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-3-(1,2,4-triazol-4-yl)thiourea is sourced from PubChem (CID 718001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).