(2S)-N-[2-(4-chlorophenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide

C13H15ClN4O — CID 34947799

IUPAC(2S)-N-[2-(4-chlorophenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
SMILESC[C@@H](C(=O)NCCc1ccc(Cl)cc1)n1cncn1
InChIInChI=1S/C13H15ClN4O/c1-10(18-9-15-8-17-18)13(19)16-7-6-11-2-4-12(14)5-3-11/h2-5,8-10H,6-7H2,1H3,(H,16,19)/t10-/m0/s1
InChIKeyWQTNGYXEVVTTAY-JTQLQIEISA-N
MW278.74 g/mol
LogP1.85
Rot. Bonds5

About (2S)-N-[2-(4-chlorophenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide

(2S)-N-[2-(4-chlorophenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide (PubChem CID 34947799) has the molecular formula C13H15ClN4O and a molecular weight of 278.74 g/mol. Its IUPAC name is (2S)-N-[2-(4-chlorophenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-[2-(4-chlorophenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
PubChem CID34947799
Molecular FormulaC13H15ClN4O
Molecular Weight278.74 g/mol
Exact Mass278.09
IUPAC Name(2S)-N-[2-(4-chlorophenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
SMILESC[C@@H](C(=O)NCCc1ccc(Cl)cc1)n1cncn1
InChIInChI=1S/C13H15ClN4O/c1-10(18-9-15-8-17-18)13(19)16-7-6-11-2-4-12(14)5-3-11/h2-5,8-10H,6-7H2,1H3,(H,16,19)/t10-/m0/s1
InChIKeyWQTNGYXEVVTTAY-JTQLQIEISA-N
XLogP1.85
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[2-(4-methoxyphenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 34950233
(2S)-N-[2-(3-bromo-4-fluorophenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 94184107
N-[4-[3-(4-chlorophenyl)propanoylamino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 42959524
(2R)-2-(1,2,4-triazol-1-yl)-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]propanamide
CID 94029323
N-[2-(4-prop-2-ynoxyphenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 51101426
3-[2-[2-(1,2,4-triazol-1-yl)propanoylamino]ethyl]benzoic acid
CID 63793859
N-(2-hydroxyethyl)-2-(1,2,4-triazol-1-yl)propanamide
CID 43417459
N-[(4-bromophenyl)methyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 61400915
(2S)-N-[4-(5-chlorothiophen-2-yl)butyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 100642909
(2R)-2-amino-N-[2-(4-chlorophenyl)ethyl]propanamide
CID 78973575
N-(2-amino-4-chlorophenyl)-2-(1,2,4-triazol-1-yl)propanamide
CID 16783732
(2S)-N-[(4-methoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 34950547

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(4-chlorophenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of (2S)-N-[2-(4-chlorophenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide (CID 34947799) is (2S)-N-[2-(4-chlorophenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for (2S)-N-[2-(4-chlorophenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for (2S)-N-[2-(4-chlorophenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide is C[C@@H](C(=O)NCCc1ccc(Cl)cc1)n1cncn1.
What is the InChIKey of (2S)-N-[2-(4-chlorophenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is WQTNGYXEVVTTAY-JTQLQIEISA-N. The full InChI is InChI=1S/C13H15ClN4O/c1-10(18-9-15-8-17-18)13(19)16-7-6-11-2-4-12(14)5-3-11/h2-5,8-10H,6-7H2,1H3,(H,16,19)/t10-/m0/s1.
What are the key properties of (2S)-N-[2-(4-chlorophenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide?
(2S)-N-[2-(4-chlorophenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 278.74 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(4-chlorophenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 34947799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).