3-methyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(pyridin-3-ylmethyl)butanamide

C19H21N5OS — CID 51127867

IUPAC3-methyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(pyridin-3-ylmethyl)butanamide
SMILESCC(C)C(Sc1ncn(-c2ccccc2)n1)C(=O)NCc1cccnc1
InChIInChI=1S/C19H21N5OS/c1-14(2)17(18(25)21-12-15-7-6-10-20-11-15)26-19-22-13-24(23-19)16-8-4-3-5-9-16/h3-11,13-14,17H,12H2,1-2H3,(H,21,25)
InChIKeyLRZHTCQKQBAFSJ-UHFFFAOYSA-N
MW367.48 g/mol
LogP3.10
Rot. Bonds7

About 3-methyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(pyridin-3-ylmethyl)butanamide

3-methyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(pyridin-3-ylmethyl)butanamide (PubChem CID 51127867) has the molecular formula C19H21N5OS and a molecular weight of 367.48 g/mol. Its IUPAC name is 3-methyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(pyridin-3-ylmethyl)butanamide.

Molecular Properties

Compound Name3-methyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(pyridin-3-ylmethyl)butanamide
PubChem CID51127867
Molecular FormulaC19H21N5OS
Molecular Weight367.48 g/mol
Exact Mass367.15
IUPAC Name3-methyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(pyridin-3-ylmethyl)butanamide
SMILESCC(C)C(Sc1ncn(-c2ccccc2)n1)C(=O)NCc1cccnc1
InChIInChI=1S/C19H21N5OS/c1-14(2)17(18(25)21-12-15-7-6-10-20-11-15)26-19-22-13-24(23-19)16-8-4-3-5-9-16/h3-11,13-14,17H,12H2,1-2H3,(H,21,25)
InChIKeyLRZHTCQKQBAFSJ-UHFFFAOYSA-N
XLogP3.10
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.48
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(pyridin-3-ylmethyl)butanamide?
The IUPAC name of 3-methyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(pyridin-3-ylmethyl)butanamide (CID 51127867) is 3-methyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(pyridin-3-ylmethyl)butanamide.
What is the SMILES notation for 3-methyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(pyridin-3-ylmethyl)butanamide?
The canonical SMILES for 3-methyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(pyridin-3-ylmethyl)butanamide is CC(C)C(Sc1ncn(-c2ccccc2)n1)C(=O)NCc1cccnc1.
What is the InChIKey of 3-methyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(pyridin-3-ylmethyl)butanamide?
The InChIKey is LRZHTCQKQBAFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5OS/c1-14(2)17(18(25)21-12-15-7-6-10-20-11-15)26-19-22-13-24(23-19)16-8-4-3-5-9-16/h3-11,13-14,17H,12H2,1-2H3,(H,21,25).
What are the key properties of 3-methyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(pyridin-3-ylmethyl)butanamide?
3-methyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(pyridin-3-ylmethyl)butanamide has a molecular weight of 367.48 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(pyridin-3-ylmethyl)butanamide is sourced from PubChem (CID 51127867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).