5-amino-3-(4-chlorophenyl)-N-methyl-1,2,4-triazole-1-carbothioamide

C10H10ClN5S — CID 3074943

IUPAC5-amino-3-(4-chlorophenyl)-N-methyl-1,2,4-triazole-1-carbothioamide
SMILESCNC(=S)n1nc(-c2ccc(Cl)cc2)nc1N
InChIInChI=1S/C10H10ClN5S/c1-13-10(17)16-9(12)14-8(15-16)6-2-4-7(11)5-3-6/h2-5H,1H3,(H,13,17)(H2,12,14,15)
InChIKeyPWDDJOGPFSDPEK-UHFFFAOYSA-N
MW267.75 g/mol
LogP1.53
Rot. Bonds1

About 5-amino-3-(4-chlorophenyl)-N-methyl-1,2,4-triazole-1-carbothioamide

5-amino-3-(4-chlorophenyl)-N-methyl-1,2,4-triazole-1-carbothioamide (PubChem CID 3074943) has the molecular formula C10H10ClN5S and a molecular weight of 267.75 g/mol. Its IUPAC name is 5-amino-3-(4-chlorophenyl)-N-methyl-1,2,4-triazole-1-carbothioamide.

Molecular Properties

Compound Name5-amino-3-(4-chlorophenyl)-N-methyl-1,2,4-triazole-1-carbothioamide
PubChem CID3074943
Molecular FormulaC10H10ClN5S
Molecular Weight267.75 g/mol
Exact Mass267.03
IUPAC Name5-amino-3-(4-chlorophenyl)-N-methyl-1,2,4-triazole-1-carbothioamide
SMILESCNC(=S)n1nc(-c2ccc(Cl)cc2)nc1N
InChIInChI=1S/C10H10ClN5S/c1-13-10(17)16-9(12)14-8(15-16)6-2-4-7(11)5-3-6/h2-5H,1H3,(H,13,17)(H2,12,14,15)
InChIKeyPWDDJOGPFSDPEK-UHFFFAOYSA-N
XLogP1.53
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.75
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(4-chlorophenyl)-N-methyl-1,2,4-triazole-1-carbothioamide?
The IUPAC name of 5-amino-3-(4-chlorophenyl)-N-methyl-1,2,4-triazole-1-carbothioamide (CID 3074943) is 5-amino-3-(4-chlorophenyl)-N-methyl-1,2,4-triazole-1-carbothioamide.
What is the SMILES notation for 5-amino-3-(4-chlorophenyl)-N-methyl-1,2,4-triazole-1-carbothioamide?
The canonical SMILES for 5-amino-3-(4-chlorophenyl)-N-methyl-1,2,4-triazole-1-carbothioamide is CNC(=S)n1nc(-c2ccc(Cl)cc2)nc1N.
What is the InChIKey of 5-amino-3-(4-chlorophenyl)-N-methyl-1,2,4-triazole-1-carbothioamide?
The InChIKey is PWDDJOGPFSDPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN5S/c1-13-10(17)16-9(12)14-8(15-16)6-2-4-7(11)5-3-6/h2-5H,1H3,(H,13,17)(H2,12,14,15).
What are the key properties of 5-amino-3-(4-chlorophenyl)-N-methyl-1,2,4-triazole-1-carbothioamide?
5-amino-3-(4-chlorophenyl)-N-methyl-1,2,4-triazole-1-carbothioamide has a molecular weight of 267.75 g/mol, XLogP of 1.53, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(4-chlorophenyl)-N-methyl-1,2,4-triazole-1-carbothioamide is sourced from PubChem (CID 3074943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).