N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-pyridin-2-ylbutanamide

C13H17N5OS — CID 95174093

IUPACN-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-pyridin-2-ylbutanamide
SMILESCn1c(CNC(=O)CCCc2ccccn2)n[nH]c1=S
InChIInChI=1S/C13H17N5OS/c1-18-11(16-17-13(18)20)9-15-12(19)7-4-6-10-5-2-3-8-14-10/h2-3,5,8H,4,6-7,9H2,1H3,(H,15,19)(H,17,20)
InChIKeyNSWFMKNNDIRFRH-UHFFFAOYSA-N
MW291.38 g/mol
LogP1.51
Rot. Bonds6

About N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-pyridin-2-ylbutanamide

N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-pyridin-2-ylbutanamide (PubChem CID 95174093) has the molecular formula C13H17N5OS and a molecular weight of 291.38 g/mol. Its IUPAC name is N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-pyridin-2-ylbutanamide.

Molecular Properties

Compound NameN-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-pyridin-2-ylbutanamide
PubChem CID95174093
Molecular FormulaC13H17N5OS
Molecular Weight291.38 g/mol
Exact Mass291.12
IUPAC NameN-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-pyridin-2-ylbutanamide
SMILESCn1c(CNC(=O)CCCc2ccccn2)n[nH]c1=S
InChIInChI=1S/C13H17N5OS/c1-18-11(16-17-13(18)20)9-15-12(19)7-4-6-10-5-2-3-8-14-10/h2-3,5,8H,4,6-7,9H2,1H3,(H,15,19)(H,17,20)
InChIKeyNSWFMKNNDIRFRH-UHFFFAOYSA-N
XLogP1.51
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-pyridin-2-ylbutanamide with MolForge

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Related Compounds

N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-3-pyridin-2-ylpropanamide
CID 71989293
4-pyridin-2-yl-N-(3-pyridin-2-ylpropyl)butanamide
CID 166230056
2-fluoro-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 1092797
2-(2-fluorophenyl)-2-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide
CID 95178695
N,N'-bis(pyridin-2-ylmethyl)heptanediamide;molecular hydrogen
CID 143988612
5-amino-N-(2-pyridin-2-ylethyl)hexanamide
CID 82848295
N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(4-thiophen-2-ylbutanoylamino)benzamide
CID 56577546
3-pyridin-2-yl-N-(1H-pyrrol-3-ylmethyl)propanamide
CID 114182119
4-pyridin-2-yl-N-[(4-pyridin-3-ylphenyl)methyl]butanamide
CID 71993129
N-[(1,5-dimethylpyrrol-2-yl)methyl]-2-oxo-5-pyridin-2-ylpentanamide
CID 153125226
4-hydroxy-N-(pyridin-2-ylmethyl)pentanamide
CID 79016708
N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 56543554

Frequently Asked Questions

What is the IUPAC name of N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-pyridin-2-ylbutanamide?
The IUPAC name of N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-pyridin-2-ylbutanamide (CID 95174093) is N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-pyridin-2-ylbutanamide.
What is the SMILES notation for N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-pyridin-2-ylbutanamide?
The canonical SMILES for N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-pyridin-2-ylbutanamide is Cn1c(CNC(=O)CCCc2ccccn2)n[nH]c1=S.
What is the InChIKey of N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-pyridin-2-ylbutanamide?
The InChIKey is NSWFMKNNDIRFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5OS/c1-18-11(16-17-13(18)20)9-15-12(19)7-4-6-10-5-2-3-8-14-10/h2-3,5,8H,4,6-7,9H2,1H3,(H,15,19)(H,17,20).
What are the key properties of N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-pyridin-2-ylbutanamide?
N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-pyridin-2-ylbutanamide has a molecular weight of 291.38 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-pyridin-2-ylbutanamide is sourced from PubChem (CID 95174093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).