1-(pyridin-3-ylmethyl)-1,2,4-triazole-3-carbothioamide

C9H9N5S — CID 62949800

IUPAC1-(pyridin-3-ylmethyl)-1,2,4-triazole-3-carbothioamide
SMILESNC(=S)c1ncn(Cc2cccnc2)n1
InChIInChI=1S/C9H9N5S/c10-8(15)9-12-6-14(13-9)5-7-2-1-3-11-4-7/h1-4,6H,5H2,(H2,10,15)
InChIKeyXCJMYUCYPRDWBN-UHFFFAOYSA-N
MW219.27 g/mol
LogP0.36
Rot. Bonds3

About 1-(pyridin-3-ylmethyl)-1,2,4-triazole-3-carbothioamide

1-(pyridin-3-ylmethyl)-1,2,4-triazole-3-carbothioamide (PubChem CID 62949800) has the molecular formula C9H9N5S and a molecular weight of 219.27 g/mol. Its IUPAC name is 1-(pyridin-3-ylmethyl)-1,2,4-triazole-3-carbothioamide.

Molecular Properties

Compound Name1-(pyridin-3-ylmethyl)-1,2,4-triazole-3-carbothioamide
PubChem CID62949800
Molecular FormulaC9H9N5S
Molecular Weight219.27 g/mol
Exact Mass219.06
IUPAC Name1-(pyridin-3-ylmethyl)-1,2,4-triazole-3-carbothioamide
SMILESNC(=S)c1ncn(Cc2cccnc2)n1
InChIInChI=1S/C9H9N5S/c10-8(15)9-12-6-14(13-9)5-7-2-1-3-11-4-7/h1-4,6H,5H2,(H2,10,15)
InChIKeyXCJMYUCYPRDWBN-UHFFFAOYSA-N
XLogP0.36
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.27
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(5-methyl-3-pyridinyl)methyl]-1,2,4-triazole-3-carbothioamide
CID 102878770
1-(thiophen-3-ylmethyl)-1,2,4-triazole-3-carbothioamide
CID 62949436
1-[(4-methoxyphenyl)methyl]-1,2,4-triazole-3-carbothioamide
CID 62949986
1-(naphthalen-1-ylmethyl)-1,2,4-triazole-3-carbothioamide
CID 55153724
4-amino-1-(pyridin-3-ylmethyl)pyrazole-3-carboxylic acid
CID 107344308
3-(pyrrolidin-1-ylmethyl)pyridine;dihydrochloride
CID 119103446
3-ethylsulfanyl-N-[1-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]propanamide
CID 51101614
(1-methyl-1,2,4-triazol-3-yl)-[3-(pyridin-3-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 131684289
3-[ethyl(2-pyridin-3-ylethyl)amino]propanethioamide
CID 63264785
(1-methyl-1,2,4-triazol-3-yl)-[9-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone
CID 131686812
1-(pyridin-3-ylmethyl)pyrazole-4-carboxylic acid
CID 43565330
(pyridin-3-ylmethylamino)thiourea;hydrochloride
CID 21152363

Frequently Asked Questions

What is the IUPAC name of 1-(pyridin-3-ylmethyl)-1,2,4-triazole-3-carbothioamide?
The IUPAC name of 1-(pyridin-3-ylmethyl)-1,2,4-triazole-3-carbothioamide (CID 62949800) is 1-(pyridin-3-ylmethyl)-1,2,4-triazole-3-carbothioamide.
What is the SMILES notation for 1-(pyridin-3-ylmethyl)-1,2,4-triazole-3-carbothioamide?
The canonical SMILES for 1-(pyridin-3-ylmethyl)-1,2,4-triazole-3-carbothioamide is NC(=S)c1ncn(Cc2cccnc2)n1.
What is the InChIKey of 1-(pyridin-3-ylmethyl)-1,2,4-triazole-3-carbothioamide?
The InChIKey is XCJMYUCYPRDWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5S/c10-8(15)9-12-6-14(13-9)5-7-2-1-3-11-4-7/h1-4,6H,5H2,(H2,10,15).
What are the key properties of 1-(pyridin-3-ylmethyl)-1,2,4-triazole-3-carbothioamide?
1-(pyridin-3-ylmethyl)-1,2,4-triazole-3-carbothioamide has a molecular weight of 219.27 g/mol, XLogP of 0.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyridin-3-ylmethyl)-1,2,4-triazole-3-carbothioamide is sourced from PubChem (CID 62949800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).