1-phenyl-3-(1,2,4-triazol-4-yl)thiourea

C9H9N5S — CID 840574

IUPAC1-phenyl-3-(1,2,4-triazol-4-yl)thiourea
SMILESS=C(Nc1ccccc1)Nn1cnnc1
InChIInChI=1S/C9H9N5S/c15-9(13-14-6-10-11-7-14)12-8-4-2-1-3-5-8/h1-7H,(H2,12,13,15)
InChIKeyRZIFSZUVDCQREY-UHFFFAOYSA-N
MW219.27 g/mol
LogP1.22
Rot. Bonds2

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

1-phenyl-3-(1,2,4-triazol-4-yl)thiourea (PubChem CID 840574) has the molecular formula C9H9N5S and a molecular weight of 219.27 g/mol. Its IUPAC name is 1-phenyl-3-(1,2,4-triazol-4-yl)thiourea.

Molecular Properties

Compound Name1-phenyl-3-(1,2,4-triazol-4-yl)thiourea
PubChem CID840574
Molecular FormulaC9H9N5S
Molecular Weight219.27 g/mol
Exact Mass219.06
IUPAC Name1-phenyl-3-(1,2,4-triazol-4-yl)thiourea
SMILESS=C(Nc1ccccc1)Nn1cnnc1
InChIInChI=1S/C9H9N5S/c15-9(13-14-6-10-11-7-14)12-8-4-2-1-3-5-8/h1-7H,(H2,12,13,15)
InChIKeyRZIFSZUVDCQREY-UHFFFAOYSA-N
XLogP1.22
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.27
LogP ≤ 51.22
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

N5-Phenyl-1H-1,2,4-triazole-3,5-diamine
CID 76819
1-(2,5-Dichlorophenyl)-3-(1,2,4-triazol-4-yl)thiourea
CID 2797460
Benzenamine, N,N-diethyl-4-(1H-1,2,4-triazol-3-ylazo)-
CID 93107
4-(1,2,4-Triazol-1-yl)aniline
CID 735826
4-(4H-1,2,4-Triazol-4-yl)aniline
CID 6492920
N-(4-fluorophenyl)-N'-4H-1,2,4-triazol-4-ylurea
CID 4243596
Thiourea, N-(2-methylphenyl)-N'-4H-1,2,4-triazol-4-yl-
CID 4995483
1-(4-Methylphenyl)-3-(1,2,4-triazol-4-yl)thiourea
CID 841432
1-phenyl-3-(4H-1,2,4-triazol-4-yl)urea
CID 736779
Urea, 1-(m-bromophenyl)-2-thio-3-(1H-1,2,4-triazol-3-yl)-
CID 3057102
4-phenyl-4H-1,2,4-triazol-3-amine
CID 12949094
1-(2,4-Dichlorophenyl)-3-(1,2,4-triazol-4-yl)thiourea
CID 2392338

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-(1,2,4-triazol-4-yl)thiourea?
The IUPAC name of 1-phenyl-3-(1,2,4-triazol-4-yl)thiourea (CID 840574) is 1-phenyl-3-(1,2,4-triazol-4-yl)thiourea.
What is the SMILES notation for 1-phenyl-3-(1,2,4-triazol-4-yl)thiourea?
The canonical SMILES for 1-phenyl-3-(1,2,4-triazol-4-yl)thiourea is S=C(Nc1ccccc1)Nn1cnnc1.
What is the InChIKey of 1-phenyl-3-(1,2,4-triazol-4-yl)thiourea?
The InChIKey is RZIFSZUVDCQREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5S/c15-9(13-14-6-10-11-7-14)12-8-4-2-1-3-5-8/h1-7H,(H2,12,13,15).
What are the key properties of 1-phenyl-3-(1,2,4-triazol-4-yl)thiourea?
1-phenyl-3-(1,2,4-triazol-4-yl)thiourea has a molecular weight of 219.27 g/mol, XLogP of 1.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-(1,2,4-triazol-4-yl)thiourea is sourced from PubChem (CID 840574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).