N-benzhydryl-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide

C25H30N4OS — CID 46695557

IUPACN-benzhydryl-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(Sc1n[nH]c(CCC2CCCC2)n1)C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H30N4OS/c1-18(31-25-26-22(28-29-25)17-16-19-10-8-9-11-19)24(30)27-23(20-12-4-2-5-13-20)21-14-6-3-7-15-21/h2-7,12-15,18-19,23H,8-11,16-17H2,1H3,(H,27,30)(H,26,28,29)
InChIKeyRKBYLGXCMYYSET-UHFFFAOYSA-N
MW434.61 g/mol
LogP5.31
Rot. Bonds9

About N-benzhydryl-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-benzhydryl-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 46695557) has the molecular formula C25H30N4OS and a molecular weight of 434.61 g/mol. Its IUPAC name is N-benzhydryl-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-benzhydryl-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID46695557
Molecular FormulaC25H30N4OS
Molecular Weight434.61 g/mol
Exact Mass434.21
IUPAC NameN-benzhydryl-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(Sc1n[nH]c(CCC2CCCC2)n1)C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H30N4OS/c1-18(31-25-26-22(28-29-25)17-16-19-10-8-9-11-19)24(30)27-23(20-12-4-2-5-13-20)21-14-6-3-7-15-21/h2-7,12-15,18-19,23H,8-11,16-17H2,1H3,(H,27,30)(H,26,28,29)
InChIKeyRKBYLGXCMYYSET-UHFFFAOYSA-N
XLogP5.31
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.61
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 42411065
5-(2-cyclopentylethyl)-3-(1-phenylethylsulfanyl)-1H-1,2,4-triazole
CID 24649273
N-(4-tert-butylphenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 18291862
2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylbutan-2-yl)propanamide
CID 134038561
N-(3-chlorophenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55508900
(2R)-N-(4-cyanophenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40799122
2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)propanamide
CID 134038648
2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)-2-phenylacetamide
CID 46695285
2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide
CID 56529634
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42411054
2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylpropanamide
CID 16587840
N-cyclopropyl-2-phenyl-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 18134304

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-benzhydryl-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 46695557) is N-benzhydryl-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-benzhydryl-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-benzhydryl-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide is CC(Sc1n[nH]c(CCC2CCCC2)n1)C(=O)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of N-benzhydryl-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is RKBYLGXCMYYSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4OS/c1-18(31-25-26-22(28-29-25)17-16-19-10-8-9-11-19)24(30)27-23(20-12-4-2-5-13-20)21-14-6-3-7-15-21/h2-7,12-15,18-19,23H,8-11,16-17H2,1H3,(H,27,30)(H,26,28,29).
What are the key properties of N-benzhydryl-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-benzhydryl-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 434.61 g/mol, XLogP of 5.31, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 46695557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).