2-imino-5-(5-methyl-1H-1,2,4-triazol-3-yl)pyridine-1-carbothioamide

C9H10N6S — CID 123434713

IUPAC2-imino-5-(5-methyl-1H-1,2,4-triazol-3-yl)pyridine-1-carbothioamide
SMILES[H]/N=c1\ccc(-c2n[nH]c(C)n2)cn1C(N)=S
InChIInChI=1S/C9H10N6S/c1-5-12-8(14-13-5)6-2-3-7(10)15(4-6)9(11)16/h2-4,10H,1H3,(H2,11,16)(H,12,13,14)/b10-7+
InChIKeyLFIQJJQACLIHFT-JXMROGBWSA-N
MW234.29 g/mol
LogP0.15
Rot. Bonds1

About 2-imino-5-(5-methyl-1H-1,2,4-triazol-3-yl)pyridine-1-carbothioamide

2-imino-5-(5-methyl-1H-1,2,4-triazol-3-yl)pyridine-1-carbothioamide (PubChem CID 123434713) has the molecular formula C9H10N6S and a molecular weight of 234.29 g/mol. Its IUPAC name is 2-imino-5-(5-methyl-1H-1,2,4-triazol-3-yl)pyridine-1-carbothioamide.

Molecular Properties

Compound Name2-imino-5-(5-methyl-1H-1,2,4-triazol-3-yl)pyridine-1-carbothioamide
PubChem CID123434713
Molecular FormulaC9H10N6S
Molecular Weight234.29 g/mol
Exact Mass234.07
IUPAC Name2-imino-5-(5-methyl-1H-1,2,4-triazol-3-yl)pyridine-1-carbothioamide
SMILES[H]/N=c1\ccc(-c2n[nH]c(C)n2)cn1C(N)=S
InChIInChI=1S/C9H10N6S/c1-5-12-8(14-13-5)6-2-3-7(10)15(4-6)9(11)16/h2-4,10H,1H3,(H2,11,16)(H,12,13,14)/b10-7+
InChIKeyLFIQJJQACLIHFT-JXMROGBWSA-N
XLogP0.15
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-1-methyl-2H-pyridine
CID 22614855
6-(5-methyl-1H-1,2,4-triazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-3-thiol
CID 59233287
5-(5-methyl-1H-1,2,4-triazol-3-yl)-2H-pyridin-2-ide;1,2,3,4,5-pentamethylbenzene-6-ide;tungsten(2+)
CID 59252448
3-hexa-1,3-dien-2-yl-5-methyl-1H-1,2,4-triazole
CID 123876442
5-methyl-3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1H-1,2,4-triazole
CID 130342945
3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-methyl-1H-1,2,4-triazole
CID 132126164
N-[(1Z,3E)-3-(5-methyl-1H-1,2,4-triazol-3-yl)penta-1,3-dienyl]methanimine
CID 132126166
ethane;[3-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-1H-1,2,4-triazol-5-yl]methanamine
CID 141879699
1-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3-dihydroazepine;molecular hydrogen
CID 142136444
6-(5-methyl-1H-1,2,4-triazol-3-yl)-2H-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione
CID 142707150
lawrencium;2-methyl-6-(5-methyl-1H-1,2,4-triazol-3-yl)-1H-azepine
CID 145598548
(1Z,3E)-N,N-dimethyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)penta-1,3-dien-1-amine
CID 146247684

Frequently Asked Questions

What is the IUPAC name of 2-imino-5-(5-methyl-1H-1,2,4-triazol-3-yl)pyridine-1-carbothioamide?
The IUPAC name of 2-imino-5-(5-methyl-1H-1,2,4-triazol-3-yl)pyridine-1-carbothioamide (CID 123434713) is 2-imino-5-(5-methyl-1H-1,2,4-triazol-3-yl)pyridine-1-carbothioamide.
What is the SMILES notation for 2-imino-5-(5-methyl-1H-1,2,4-triazol-3-yl)pyridine-1-carbothioamide?
The canonical SMILES for 2-imino-5-(5-methyl-1H-1,2,4-triazol-3-yl)pyridine-1-carbothioamide is [H]/N=c1\ccc(-c2n[nH]c(C)n2)cn1C(N)=S.
What is the InChIKey of 2-imino-5-(5-methyl-1H-1,2,4-triazol-3-yl)pyridine-1-carbothioamide?
The InChIKey is LFIQJJQACLIHFT-JXMROGBWSA-N. The full InChI is InChI=1S/C9H10N6S/c1-5-12-8(14-13-5)6-2-3-7(10)15(4-6)9(11)16/h2-4,10H,1H3,(H2,11,16)(H,12,13,14)/b10-7+.
What are the key properties of 2-imino-5-(5-methyl-1H-1,2,4-triazol-3-yl)pyridine-1-carbothioamide?
2-imino-5-(5-methyl-1H-1,2,4-triazol-3-yl)pyridine-1-carbothioamide has a molecular weight of 234.29 g/mol, XLogP of 0.15, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imino-5-(5-methyl-1H-1,2,4-triazol-3-yl)pyridine-1-carbothioamide is sourced from PubChem (CID 123434713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).