methyl 5-amino-6-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxylate

C12H15N5O3S — CID 114409654

IUPACmethyl 5-amino-6-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(N)c(Sc2n[nH]c(=O)n2C(C)C)n1
InChIInChI=1S/C12H15N5O3S/c1-6(2)17-11(19)15-16-12(17)21-9-7(13)4-5-8(14-9)10(18)20-3/h4-6H,13H2,1-3H3,(H,15,19)
InChIKeyFEFBVTGRYDJBGN-UHFFFAOYSA-N
MW309.35 g/mol
LogP1.07
Rot. Bonds4

About methyl 5-amino-6-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxylate

methyl 5-amino-6-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxylate (PubChem CID 114409654) has the molecular formula C12H15N5O3S and a molecular weight of 309.35 g/mol. Its IUPAC name is methyl 5-amino-6-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-6-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxylate
PubChem CID114409654
Molecular FormulaC12H15N5O3S
Molecular Weight309.35 g/mol
Exact Mass309.09
IUPAC Namemethyl 5-amino-6-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(N)c(Sc2n[nH]c(=O)n2C(C)C)n1
InChIInChI=1S/C12H15N5O3S/c1-6(2)17-11(19)15-16-12(17)21-9-7(13)4-5-8(14-9)10(18)20-3/h4-6H,13H2,1-3H3,(H,15,19)
InChIKeyFEFBVTGRYDJBGN-UHFFFAOYSA-N
XLogP1.07
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 5-amino-6-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

3-(4-amino-3-propan-2-yloxyphenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 83005761
3-amino-6-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carbonitrile
CID 103470920
methyl 5-amino-6-(1-cyclopropyltetrazol-5-yl)sulfanylpyridine-2-carboxylate
CID 114409394
3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carboxylic acid
CID 62883314
methyl 5-amino-6-cyclopentylsulfanylpyridine-2-carboxylate
CID 114409662
methyl 5-amino-6-(4-methylpyrimidin-2-yl)sulfanylpyridine-2-carboxylate
CID 114409595
methyl 5-amino-6-(1H-indol-2-ylsulfanyl)pyridine-2-carboxylate
CID 114409779
methyl 5-amino-6-(1H-benzimidazol-2-ylsulfanyl)pyridine-2-carboxylate
CID 114409353
2-amino-5-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 115500082
4-propan-2-yl-3-[(3,5,6-trichloro-2-pyridinyl)sulfanyl]-1H-1,2,4-triazol-5-one
CID 102752353
3-[4-[(1R)-1-hydroxyethyl]phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 55240053
5-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carbohydrazide
CID 63582175

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-6-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxylate?
The IUPAC name of methyl 5-amino-6-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxylate (CID 114409654) is methyl 5-amino-6-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-amino-6-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-amino-6-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxylate is COC(=O)c1ccc(N)c(Sc2n[nH]c(=O)n2C(C)C)n1.
What is the InChIKey of methyl 5-amino-6-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxylate?
The InChIKey is FEFBVTGRYDJBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O3S/c1-6(2)17-11(19)15-16-12(17)21-9-7(13)4-5-8(14-9)10(18)20-3/h4-6H,13H2,1-3H3,(H,15,19).
What are the key properties of methyl 5-amino-6-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxylate?
methyl 5-amino-6-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxylate has a molecular weight of 309.35 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-6-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxylate is sourced from PubChem (CID 114409654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).