2-hydroxy-4-methylsulfanyl-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]butanamide

C14H19N5O2S — CID 77093837

IUPAC2-hydroxy-4-methylsulfanyl-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]butanamide
SMILESCSCCC(O)C(=O)NCCc1nc(-c2cccnc2)n[nH]1
InChIInChI=1S/C14H19N5O2S/c1-22-8-5-11(20)14(21)16-7-4-12-17-13(19-18-12)10-3-2-6-15-9-10/h2-3,6,9,11,20H,4-5,7-8H2,1H3,(H,16,21)(H,17,18,19)
InChIKeyXDXMEEDTSIAVSJ-UHFFFAOYSA-N
MW321.41 g/mol
LogP0.64
Rot. Bonds8

About 2-hydroxy-4-methylsulfanyl-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]butanamide

2-hydroxy-4-methylsulfanyl-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]butanamide (PubChem CID 77093837) has the molecular formula C14H19N5O2S and a molecular weight of 321.41 g/mol. Its IUPAC name is 2-hydroxy-4-methylsulfanyl-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]butanamide.

Molecular Properties

Compound Name2-hydroxy-4-methylsulfanyl-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]butanamide
PubChem CID77093837
Molecular FormulaC14H19N5O2S
Molecular Weight321.41 g/mol
Exact Mass321.13
IUPAC Name2-hydroxy-4-methylsulfanyl-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]butanamide
SMILESCSCCC(O)C(=O)NCCc1nc(-c2cccnc2)n[nH]1
InChIInChI=1S/C14H19N5O2S/c1-22-8-5-11(20)14(21)16-7-4-12-17-13(19-18-12)10-3-2-6-15-9-10/h2-3,6,9,11,20H,4-5,7-8H2,1H3,(H,16,21)(H,17,18,19)
InChIKeyXDXMEEDTSIAVSJ-UHFFFAOYSA-N
XLogP0.64
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-hydroxy-4-methylsulfanyl-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]butanamide with MolForge

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Launch Full Analysis

Related Compounds

2-methyl-N-[(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)methyl]propanamide
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N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]furan-2-carboxamide
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1-(1-ethyl-3-methylpyrazol-4-yl)-3-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]urea
CID 72864109
2-methyl-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 72918252
N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 91790598
3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 46983110
3-[5-(2-bromoethyl)-1H-1,2,4-triazol-3-yl]pyridine
CID 123335634
(3R)-2-methyl-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
CID 95888750
3-(oxazinan-2-yl)-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 46983881
2,8-dimethyl-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]quinoline-4-carboxamide
CID 46997083
3-pyrazol-1-yl-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 50949722

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-methylsulfanyl-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]butanamide?
The IUPAC name of 2-hydroxy-4-methylsulfanyl-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]butanamide (CID 77093837) is 2-hydroxy-4-methylsulfanyl-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]butanamide.
What is the SMILES notation for 2-hydroxy-4-methylsulfanyl-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]butanamide?
The canonical SMILES for 2-hydroxy-4-methylsulfanyl-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]butanamide is CSCCC(O)C(=O)NCCc1nc(-c2cccnc2)n[nH]1.
What is the InChIKey of 2-hydroxy-4-methylsulfanyl-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]butanamide?
The InChIKey is XDXMEEDTSIAVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O2S/c1-22-8-5-11(20)14(21)16-7-4-12-17-13(19-18-12)10-3-2-6-15-9-10/h2-3,6,9,11,20H,4-5,7-8H2,1H3,(H,16,21)(H,17,18,19).
What are the key properties of 2-hydroxy-4-methylsulfanyl-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]butanamide?
2-hydroxy-4-methylsulfanyl-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]butanamide has a molecular weight of 321.41 g/mol, XLogP of 0.64, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-methylsulfanyl-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]butanamide is sourced from PubChem (CID 77093837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).