3-amino-N-phenyl-1,2,4-triazole-1-carbothioamide

C9H9N5S — CID 3616182

IUPAC3-amino-N-phenyl-1,2,4-triazole-1-carbothioamide
SMILESNc1ncn(C(=S)Nc2ccccc2)n1
InChIInChI=1S/C9H9N5S/c10-8-11-6-14(13-8)9(15)12-7-4-2-1-3-5-7/h1-6H,(H2,10,13)(H,12,15)
InChIKeyLMQMZZLPSSJDBM-UHFFFAOYSA-N
MW219.27 g/mol
LogP1.11
Rot. Bonds1

About 3-amino-N-phenyl-1,2,4-triazole-1-carbothioamide

3-amino-N-phenyl-1,2,4-triazole-1-carbothioamide (PubChem CID 3616182) has the molecular formula C9H9N5S and a molecular weight of 219.27 g/mol. Its IUPAC name is 3-amino-N-phenyl-1,2,4-triazole-1-carbothioamide.

Molecular Properties

Compound Name3-amino-N-phenyl-1,2,4-triazole-1-carbothioamide
PubChem CID3616182
Molecular FormulaC9H9N5S
Molecular Weight219.27 g/mol
Exact Mass219.06
IUPAC Name3-amino-N-phenyl-1,2,4-triazole-1-carbothioamide
SMILESNc1ncn(C(=S)Nc2ccccc2)n1
InChIInChI=1S/C9H9N5S/c10-8-11-6-14(13-8)9(15)12-7-4-2-1-3-5-7/h1-6H,(H2,10,13)(H,12,15)
InChIKeyLMQMZZLPSSJDBM-UHFFFAOYSA-N
XLogP1.11
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.27
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-phenyl-1H-1,2,4-triazole
CID 83432
N-phenyl-1,3,4-thiadiazol-2-amine
CID 767363
1-Phenyl-3-(1,3,4-thiadiazol-2-yl)thiourea
CID 870537
4-Phenyl-4H-1,2,4-triazole
CID 85340
4-(1,2,4-Triazol-1-yl)aniline
CID 735826
4-(4H-1,2,4-Triazol-4-yl)aniline
CID 6492920
1-Phenyl-1H-1,2,4-triazole-3,5-diamine
CID 98510
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

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-phenyl-1,2,4-triazole-1-carbothioamide?
The IUPAC name of 3-amino-N-phenyl-1,2,4-triazole-1-carbothioamide (CID 3616182) is 3-amino-N-phenyl-1,2,4-triazole-1-carbothioamide.
What is the SMILES notation for 3-amino-N-phenyl-1,2,4-triazole-1-carbothioamide?
The canonical SMILES for 3-amino-N-phenyl-1,2,4-triazole-1-carbothioamide is Nc1ncn(C(=S)Nc2ccccc2)n1.
What is the InChIKey of 3-amino-N-phenyl-1,2,4-triazole-1-carbothioamide?
The InChIKey is LMQMZZLPSSJDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5S/c10-8-11-6-14(13-8)9(15)12-7-4-2-1-3-5-7/h1-6H,(H2,10,13)(H,12,15).
What are the key properties of 3-amino-N-phenyl-1,2,4-triazole-1-carbothioamide?
3-amino-N-phenyl-1,2,4-triazole-1-carbothioamide has a molecular weight of 219.27 g/mol, XLogP of 1.11, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-phenyl-1,2,4-triazole-1-carbothioamide is sourced from PubChem (CID 3616182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).