4-methylsulfanyl-2-pyrrol-1-yl-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]butanamide

C17H19N5OS — CID 121239991

IUPAC4-methylsulfanyl-2-pyrrol-1-yl-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]butanamide
SMILESCSCCC(C(=O)Nc1cccc(-c2ncn[nH]2)c1)n1cccc1
InChIInChI=1S/C17H19N5OS/c1-24-10-7-15(22-8-2-3-9-22)17(23)20-14-6-4-5-13(11-14)16-18-12-19-21-16/h2-6,8-9,11-12,15H,7,10H2,1H3,(H,20,23)(H,18,19,21)
InChIKeyBNXNDWVJLKJBOZ-UHFFFAOYSA-N
MW341.44 g/mol
LogP3.21
Rot. Bonds7

About 4-methylsulfanyl-2-pyrrol-1-yl-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]butanamide

4-methylsulfanyl-2-pyrrol-1-yl-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]butanamide (PubChem CID 121239991) has the molecular formula C17H19N5OS and a molecular weight of 341.44 g/mol. Its IUPAC name is 4-methylsulfanyl-2-pyrrol-1-yl-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]butanamide.

Molecular Properties

Compound Name4-methylsulfanyl-2-pyrrol-1-yl-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]butanamide
PubChem CID121239991
Molecular FormulaC17H19N5OS
Molecular Weight341.44 g/mol
Exact Mass341.13
IUPAC Name4-methylsulfanyl-2-pyrrol-1-yl-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]butanamide
SMILESCSCCC(C(=O)Nc1cccc(-c2ncn[nH]2)c1)n1cccc1
InChIInChI=1S/C17H19N5OS/c1-24-10-7-15(22-8-2-3-9-22)17(23)20-14-6-4-5-13(11-14)16-18-12-19-21-16/h2-6,8-9,11-12,15H,7,10H2,1H3,(H,20,23)(H,18,19,21)
InChIKeyBNXNDWVJLKJBOZ-UHFFFAOYSA-N
XLogP3.21
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-pyrrol-1-yl-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]butanamide?
The IUPAC name of 4-methylsulfanyl-2-pyrrol-1-yl-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]butanamide (CID 121239991) is 4-methylsulfanyl-2-pyrrol-1-yl-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]butanamide.
What is the SMILES notation for 4-methylsulfanyl-2-pyrrol-1-yl-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]butanamide?
The canonical SMILES for 4-methylsulfanyl-2-pyrrol-1-yl-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]butanamide is CSCCC(C(=O)Nc1cccc(-c2ncn[nH]2)c1)n1cccc1.
What is the InChIKey of 4-methylsulfanyl-2-pyrrol-1-yl-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]butanamide?
The InChIKey is BNXNDWVJLKJBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5OS/c1-24-10-7-15(22-8-2-3-9-22)17(23)20-14-6-4-5-13(11-14)16-18-12-19-21-16/h2-6,8-9,11-12,15H,7,10H2,1H3,(H,20,23)(H,18,19,21).
What are the key properties of 4-methylsulfanyl-2-pyrrol-1-yl-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]butanamide?
4-methylsulfanyl-2-pyrrol-1-yl-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]butanamide has a molecular weight of 341.44 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-pyrrol-1-yl-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]butanamide is sourced from PubChem (CID 121239991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).