(2S)-N-[(2-phenoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)propanamide

C18H18N4O2 — CID 94810471

IUPAC(2S)-N-[(2-phenoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)propanamide
SMILESC[C@@H](C(=O)NCc1ccccc1Oc1ccccc1)n1cncn1
InChIInChI=1S/C18H18N4O2/c1-14(22-13-19-12-21-22)18(23)20-11-15-7-5-6-10-17(15)24-16-8-3-2-4-9-16/h2-10,12-14H,11H2,1H3,(H,20,23)/t14-/m0/s1
InChIKeyYYHDMYMQEDBBPN-AWEZNQCLSA-N
MW322.37 g/mol
LogP2.95
Rot. Bonds6

About (2S)-N-[(2-phenoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)propanamide

(2S)-N-[(2-phenoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)propanamide (PubChem CID 94810471) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is (2S)-N-[(2-phenoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-[(2-phenoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)propanamide
PubChem CID94810471
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name(2S)-N-[(2-phenoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)propanamide
SMILESC[C@@H](C(=O)NCc1ccccc1Oc1ccccc1)n1cncn1
InChIInChI=1S/C18H18N4O2/c1-14(22-13-19-12-21-22)18(23)20-11-15-7-5-6-10-17(15)24-16-8-3-2-4-9-16/h2-10,12-14H,11H2,1H3,(H,20,23)/t14-/m0/s1
InChIKeyYYHDMYMQEDBBPN-AWEZNQCLSA-N
XLogP2.95
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[(2-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 34950969
(2S)-N-[(2-fluorophenyl)methyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 34950323
(2R)-N-[[3-(phenoxymethyl)phenyl]methyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 94635448
(2R)-N-[(2-methoxy-3-pyridinyl)methyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 37247400
(2R)-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 94171586
(2S)-N-[(4-methoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 34950547
2-(3-acetylphenoxy)-N-[(2-phenoxyphenyl)methyl]propanamide
CID 71685051
(2S)-2-(3-acetylphenoxy)-N-[(2-phenoxyphenyl)methyl]propanamide
CID 52784598
(2S)-N-[[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 26413168
(2R)-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 94021481
N-[(4-bromophenyl)methyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 61400915
N-[(2-phenoxyphenyl)methyl]pyrimidine-4-carboxamide
CID 70978530

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2-phenoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of (2S)-N-[(2-phenoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)propanamide (CID 94810471) is (2S)-N-[(2-phenoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for (2S)-N-[(2-phenoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for (2S)-N-[(2-phenoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)propanamide is C[C@@H](C(=O)NCc1ccccc1Oc1ccccc1)n1cncn1.
What is the InChIKey of (2S)-N-[(2-phenoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is YYHDMYMQEDBBPN-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-14(22-13-19-12-21-22)18(23)20-11-15-7-5-6-10-17(15)24-16-8-3-2-4-9-16/h2-10,12-14H,11H2,1H3,(H,20,23)/t14-/m0/s1.
What are the key properties of (2S)-N-[(2-phenoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)propanamide?
(2S)-N-[(2-phenoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 322.37 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2-phenoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 94810471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).