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

C18H18N4OS — CID 18134460

IUPACN-phenyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
SMILESCCC(Sc1ncn(-c2ccccc2)n1)C(=O)Nc1ccccc1
InChIInChI=1S/C18H18N4OS/c1-2-16(17(23)20-14-9-5-3-6-10-14)24-18-19-13-22(21-18)15-11-7-4-8-12-15/h3-13,16H,2H2,1H3,(H,20,23)
InChIKeyINLPXCVXRYRKDM-UHFFFAOYSA-N
MW338.44 g/mol
LogP3.78
Rot. Bonds6

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

N-phenyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide (PubChem CID 18134460) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is N-phenyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide.

Molecular Properties

Compound NameN-phenyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
PubChem CID18134460
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC NameN-phenyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
SMILESCCC(Sc1ncn(-c2ccccc2)n1)C(=O)Nc1ccccc1
InChIInChI=1S/C18H18N4OS/c1-2-16(17(23)20-14-9-5-3-6-10-14)24-18-19-13-22(21-18)15-11-7-4-8-12-15/h3-13,16H,2H2,1H3,(H,20,23)
InChIKeyINLPXCVXRYRKDM-UHFFFAOYSA-N
XLogP3.78
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-phenyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide?
The IUPAC name of N-phenyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide (CID 18134460) is N-phenyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide.
What is the SMILES notation for N-phenyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide?
The canonical SMILES for N-phenyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide is CCC(Sc1ncn(-c2ccccc2)n1)C(=O)Nc1ccccc1.
What is the InChIKey of N-phenyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide?
The InChIKey is INLPXCVXRYRKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS/c1-2-16(17(23)20-14-9-5-3-6-10-14)24-18-19-13-22(21-18)15-11-7-4-8-12-15/h3-13,16H,2H2,1H3,(H,20,23).
What are the key properties of N-phenyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide?
N-phenyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide has a molecular weight of 338.44 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide is sourced from PubChem (CID 18134460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).