3-[[2-(methylamino)-3-pyridinyl]methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one

C12H17N5OS — CID 62883308

IUPAC3-[[2-(methylamino)-3-pyridinyl]methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCNc1ncccc1CSc1n[nH]c(=O)n1C(C)C
InChIInChI=1S/C12H17N5OS/c1-8(2)17-11(18)15-16-12(17)19-7-9-5-4-6-14-10(9)13-3/h4-6,8H,7H2,1-3H3,(H,13,14)(H,15,18)
InChIKeyCVSGLNJXSWRXFH-UHFFFAOYSA-N
MW279.37 g/mol
LogP1.88
Rot. Bonds5

About 3-[[2-(methylamino)-3-pyridinyl]methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one

3-[[2-(methylamino)-3-pyridinyl]methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 62883308) has the molecular formula C12H17N5OS and a molecular weight of 279.37 g/mol. Its IUPAC name is 3-[[2-(methylamino)-3-pyridinyl]methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[2-(methylamino)-3-pyridinyl]methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
PubChem CID62883308
Molecular FormulaC12H17N5OS
Molecular Weight279.37 g/mol
Exact Mass279.12
IUPAC Name3-[[2-(methylamino)-3-pyridinyl]methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCNc1ncccc1CSc1n[nH]c(=O)n1C(C)C
InChIInChI=1S/C12H17N5OS/c1-8(2)17-11(18)15-16-12(17)19-7-9-5-4-6-14-10(9)13-3/h4-6,8H,7H2,1-3H3,(H,13,14)(H,15,18)
InChIKeyCVSGLNJXSWRXFH-UHFFFAOYSA-N
XLogP1.88
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[2-(methylamino)-3-pyridinyl]methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one with MolForge

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Launch Full Analysis

Related Compounds

N-methyl-3-[(1-methylimidazol-2-yl)sulfanylmethyl]pyridin-2-amine
CID 62468722
3-[(2-ethylphenyl)methylsulfanyl]-4-[(1R)-1-phenylethyl]-1H-1,2,4-triazol-5-one
CID 6931524
3-[(2-amino-5-chlorophenyl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 79583404
3-[(4-bromo-2-chlorophenyl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 113471425
N-methyl-3-(propan-2-ylsulfanylmethyl)pyridin-2-amine
CID 62467144
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-methylpyridin-2-amine
CID 63486421
3-[2-(aminomethyl)phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 55238120
N-methyl-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)pyridin-2-amine
CID 62467120
4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
CID 62884102
3-[(6-chloropyridazin-3-yl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 104514379
3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanoic acid
CID 63097926
3-[3-(methylamino)propylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 62883271

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(methylamino)-3-pyridinyl]methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[[2-(methylamino)-3-pyridinyl]methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one (CID 62883308) is 3-[[2-(methylamino)-3-pyridinyl]methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[2-(methylamino)-3-pyridinyl]methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[2-(methylamino)-3-pyridinyl]methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one is CNc1ncccc1CSc1n[nH]c(=O)n1C(C)C.
What is the InChIKey of 3-[[2-(methylamino)-3-pyridinyl]methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is CVSGLNJXSWRXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5OS/c1-8(2)17-11(18)15-16-12(17)19-7-9-5-4-6-14-10(9)13-3/h4-6,8H,7H2,1-3H3,(H,13,14)(H,15,18).
What are the key properties of 3-[[2-(methylamino)-3-pyridinyl]methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
3-[[2-(methylamino)-3-pyridinyl]methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 279.37 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(methylamino)-3-pyridinyl]methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62883308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).