1-(4-chlorophenyl)-3-(1H-1,2,4-triazol-5-yl)thiourea

C9H8ClN5S — CID 4243255

IUPAC1-(4-chlorophenyl)-3-(1H-1,2,4-triazol-5-yl)thiourea
SMILESS=C(Nc1ccc(Cl)cc1)Nc1ncn[nH]1
InChIInChI=1S/C9H8ClN5S/c10-6-1-3-7(4-2-6)13-9(16)14-8-11-5-12-15-8/h1-5H,(H3,11,12,13,14,15,16)
InChIKeyQVGLTPWYQRCSBK-UHFFFAOYSA-N
MW253.72 g/mol
LogP2.27
Rot. Bonds2

About 1-(4-chlorophenyl)-3-(1H-1,2,4-triazol-5-yl)thiourea

1-(4-chlorophenyl)-3-(1H-1,2,4-triazol-5-yl)thiourea (PubChem CID 4243255) has the molecular formula C9H8ClN5S and a molecular weight of 253.72 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(1H-1,2,4-triazol-5-yl)thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(1H-1,2,4-triazol-5-yl)thiourea
PubChem CID4243255
Molecular FormulaC9H8ClN5S
Molecular Weight253.72 g/mol
Exact Mass253.02
IUPAC Name1-(4-chlorophenyl)-3-(1H-1,2,4-triazol-5-yl)thiourea
SMILESS=C(Nc1ccc(Cl)cc1)Nc1ncn[nH]1
InChIInChI=1S/C9H8ClN5S/c10-6-1-3-7(4-2-6)13-9(16)14-8-11-5-12-15-8/h1-5H,(H3,11,12,13,14,15,16)
InChIKeyQVGLTPWYQRCSBK-UHFFFAOYSA-N
XLogP2.27
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.72
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N3-(3-chlorophenyl)-4H-1,2,4-triazole-3,5-diamine
CID 2730436
1-(2,5-Dichlorophenyl)-3-(1,2,4-triazol-4-yl)thiourea
CID 2797460
1-(3-chlorophenyl)-3-(4H-1,2,4-triazol-4-yl)urea
CID 328377
1-(2,4-Dichlorophenyl)-3-(1,2,4-triazol-4-yl)urea
CID 17280624
N-(2,4-dichlorophenyl)-1H-1,2,4-triazol-5-amine
CID 2766472
1-(2-Chlorophenyl)-3-(1,2,4-triazol-4-yl)urea
CID 18807511
N~3~-(4-Chlorophenyl)-1H-1,2,4-triazole-3,5-diamine
CID 720561
1-(3-chloro-2-methylphenyl)-3-(4H-1,2,4-triazol-4-yl)thiourea
CID 718001
N-(4-bromo-2-chlorophenyl)-N'-4H-1,2,4-triazol-4-ylthiourea
CID 2209316
1-(2,4-Dichlorophenyl)-3-(1,2,4-triazol-4-yl)thiourea
CID 2392338
3-amino-N-phenyl-1,2,4-triazole-1-carbothioamide
CID 3616182
1-(4-Chlorophenyl)-3-(1,2,4-triazol-4-yl)urea
CID 816655

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(1H-1,2,4-triazol-5-yl)thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-(1H-1,2,4-triazol-5-yl)thiourea (CID 4243255) is 1-(4-chlorophenyl)-3-(1H-1,2,4-triazol-5-yl)thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(1H-1,2,4-triazol-5-yl)thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-(1H-1,2,4-triazol-5-yl)thiourea is S=C(Nc1ccc(Cl)cc1)Nc1ncn[nH]1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(1H-1,2,4-triazol-5-yl)thiourea?
The InChIKey is QVGLTPWYQRCSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN5S/c10-6-1-3-7(4-2-6)13-9(16)14-8-11-5-12-15-8/h1-5H,(H3,11,12,13,14,15,16).
What are the key properties of 1-(4-chlorophenyl)-3-(1H-1,2,4-triazol-5-yl)thiourea?
1-(4-chlorophenyl)-3-(1H-1,2,4-triazol-5-yl)thiourea has a molecular weight of 253.72 g/mol, XLogP of 2.27, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(1H-1,2,4-triazol-5-yl)thiourea is sourced from PubChem (CID 4243255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).