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

C9H9ClN6S — CID 10516084

IUPAC5-amino-3-(5-chloro-2-pyridinyl)-N-methyl-1,2,4-triazole-1-carbothioamide
SMILESCNC(=S)n1nc(-c2ccc(Cl)cn2)nc1N
InChIInChI=1S/C9H9ClN6S/c1-12-9(17)16-8(11)14-7(15-16)6-3-2-5(10)4-13-6/h2-4H,1H3,(H,12,17)(H2,11,14,15)
InChIKeySMMDNVFDOLPVMP-UHFFFAOYSA-N
MW268.73 g/mol
LogP0.93
Rot. Bonds1

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

5-amino-3-(5-chloro-2-pyridinyl)-N-methyl-1,2,4-triazole-1-carbothioamide (PubChem CID 10516084) has the molecular formula C9H9ClN6S and a molecular weight of 268.73 g/mol. Its IUPAC name is 5-amino-3-(5-chloro-2-pyridinyl)-N-methyl-1,2,4-triazole-1-carbothioamide.

Molecular Properties

Compound Name5-amino-3-(5-chloro-2-pyridinyl)-N-methyl-1,2,4-triazole-1-carbothioamide
PubChem CID10516084
Molecular FormulaC9H9ClN6S
Molecular Weight268.73 g/mol
Exact Mass268.03
IUPAC Name5-amino-3-(5-chloro-2-pyridinyl)-N-methyl-1,2,4-triazole-1-carbothioamide
SMILESCNC(=S)n1nc(-c2ccc(Cl)cn2)nc1N
InChIInChI=1S/C9H9ClN6S/c1-12-9(17)16-8(11)14-7(15-16)6-3-2-5(10)4-13-6/h2-4H,1H3,(H,12,17)(H2,11,14,15)
InChIKeySMMDNVFDOLPVMP-UHFFFAOYSA-N
XLogP0.93
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.73
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(5-chloro-2-pyridinyl)-N-methyl-1,2,4-triazole-1-carbothioamide?
The IUPAC name of 5-amino-3-(5-chloro-2-pyridinyl)-N-methyl-1,2,4-triazole-1-carbothioamide (CID 10516084) is 5-amino-3-(5-chloro-2-pyridinyl)-N-methyl-1,2,4-triazole-1-carbothioamide.
What is the SMILES notation for 5-amino-3-(5-chloro-2-pyridinyl)-N-methyl-1,2,4-triazole-1-carbothioamide?
The canonical SMILES for 5-amino-3-(5-chloro-2-pyridinyl)-N-methyl-1,2,4-triazole-1-carbothioamide is CNC(=S)n1nc(-c2ccc(Cl)cn2)nc1N.
What is the InChIKey of 5-amino-3-(5-chloro-2-pyridinyl)-N-methyl-1,2,4-triazole-1-carbothioamide?
The InChIKey is SMMDNVFDOLPVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN6S/c1-12-9(17)16-8(11)14-7(15-16)6-3-2-5(10)4-13-6/h2-4H,1H3,(H,12,17)(H2,11,14,15).
What are the key properties of 5-amino-3-(5-chloro-2-pyridinyl)-N-methyl-1,2,4-triazole-1-carbothioamide?
5-amino-3-(5-chloro-2-pyridinyl)-N-methyl-1,2,4-triazole-1-carbothioamide has a molecular weight of 268.73 g/mol, XLogP of 0.93, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(5-chloro-2-pyridinyl)-N-methyl-1,2,4-triazole-1-carbothioamide is sourced from PubChem (CID 10516084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).