(2S)-2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-benzhydrylpropanamide

C26H27N5OS — CID 980219

IUPAC(2S)-2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-benzhydrylpropanamide
SMILESCCn1c(S[C@@H](C)C(=O)NC(c2ccccc2)c2ccccc2)nnc1-c1ccc(N)cc1
InChIInChI=1S/C26H27N5OS/c1-3-31-24(21-14-16-22(27)17-15-21)29-30-26(31)33-18(2)25(32)28-23(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-18,23H,3,27H2,1-2H3,(H,28,32)/t18-/m0/s1
InChIKeyXSAJZPPJMRGVIJ-SFHVURJKSA-N
MW457.60 g/mol
LogP4.93
Rot. Bonds8

About (2S)-2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-benzhydrylpropanamide

(2S)-2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-benzhydrylpropanamide (PubChem CID 980219) has the molecular formula C26H27N5OS and a molecular weight of 457.60 g/mol. Its IUPAC name is (2S)-2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-benzhydrylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-benzhydrylpropanamide
PubChem CID980219
Molecular FormulaC26H27N5OS
Molecular Weight457.60 g/mol
Exact Mass457.19
IUPAC Name(2S)-2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-benzhydrylpropanamide
SMILESCCn1c(S[C@@H](C)C(=O)NC(c2ccccc2)c2ccccc2)nnc1-c1ccc(N)cc1
InChIInChI=1S/C26H27N5OS/c1-3-31-24(21-14-16-22(27)17-15-21)29-30-26(31)33-18(2)25(32)28-23(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-18,23H,3,27H2,1-2H3,(H,28,32)/t18-/m0/s1
InChIKeyXSAJZPPJMRGVIJ-SFHVURJKSA-N
XLogP4.93
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-benzhydryl-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 42975700
(2S)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide
CID 7239908
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
CID 16506690
(2S)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)propanamide
CID 8739864
(2S)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)propanamide
CID 8739783
(2S)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzhydrylpropanamide
CID 9272970
N-(ethylcarbamoyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 3271619
(2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylpropanamide
CID 8739794
(2R)-2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzhydrylpropanamide
CID 41259170
(2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)propanamide
CID 7298868
N-(2,6-difluorophenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 84826663
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-chlorophenyl)methyl]propanamide
CID 55418573

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-benzhydrylpropanamide?
The IUPAC name of (2S)-2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-benzhydrylpropanamide (CID 980219) is (2S)-2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-benzhydrylpropanamide.
What is the SMILES notation for (2S)-2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-benzhydrylpropanamide?
The canonical SMILES for (2S)-2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-benzhydrylpropanamide is CCn1c(S[C@@H](C)C(=O)NC(c2ccccc2)c2ccccc2)nnc1-c1ccc(N)cc1.
What is the InChIKey of (2S)-2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-benzhydrylpropanamide?
The InChIKey is XSAJZPPJMRGVIJ-SFHVURJKSA-N. The full InChI is InChI=1S/C26H27N5OS/c1-3-31-24(21-14-16-22(27)17-15-21)29-30-26(31)33-18(2)25(32)28-23(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-18,23H,3,27H2,1-2H3,(H,28,32)/t18-/m0/s1.
What are the key properties of (2S)-2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-benzhydrylpropanamide?
(2S)-2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-benzhydrylpropanamide has a molecular weight of 457.60 g/mol, XLogP of 4.93, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-benzhydrylpropanamide is sourced from PubChem (CID 980219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).