(2S)-N-[4-(2-chlorophenoxy)phenyl]-3-methyl-2-(1,2,4-triazol-1-yl)butanamide

C19H19ClN4O2 — CID 51962425

IUPAC(2S)-N-[4-(2-chlorophenoxy)phenyl]-3-methyl-2-(1,2,4-triazol-1-yl)butanamide
SMILESCC(C)[C@@H](C(=O)Nc1ccc(Oc2ccccc2Cl)cc1)n1cncn1
InChIInChI=1S/C19H19ClN4O2/c1-13(2)18(24-12-21-11-22-24)19(25)23-14-7-9-15(10-8-14)26-17-6-4-3-5-16(17)20/h3-13,18H,1-2H3,(H,23,25)/t18-/m0/s1
InChIKeyYLWKTCJGZZWWEY-SFHVURJKSA-N
MW370.84 g/mol
LogP4.56
Rot. Bonds6

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

(2S)-N-[4-(2-chlorophenoxy)phenyl]-3-methyl-2-(1,2,4-triazol-1-yl)butanamide (PubChem CID 51962425) has the molecular formula C19H19ClN4O2 and a molecular weight of 370.84 g/mol. Its IUPAC name is (2S)-N-[4-(2-chlorophenoxy)phenyl]-3-methyl-2-(1,2,4-triazol-1-yl)butanamide.

Molecular Properties

Compound Name(2S)-N-[4-(2-chlorophenoxy)phenyl]-3-methyl-2-(1,2,4-triazol-1-yl)butanamide
PubChem CID51962425
Molecular FormulaC19H19ClN4O2
Molecular Weight370.84 g/mol
Exact Mass370.12
IUPAC Name(2S)-N-[4-(2-chlorophenoxy)phenyl]-3-methyl-2-(1,2,4-triazol-1-yl)butanamide
SMILESCC(C)[C@@H](C(=O)Nc1ccc(Oc2ccccc2Cl)cc1)n1cncn1
InChIInChI=1S/C19H19ClN4O2/c1-13(2)18(24-12-21-11-22-24)19(25)23-14-7-9-15(10-8-14)26-17-6-4-3-5-16(17)20/h3-13,18H,1-2H3,(H,23,25)/t18-/m0/s1
InChIKeyYLWKTCJGZZWWEY-SFHVURJKSA-N
XLogP4.56
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.84
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(2-chlorophenoxy)phenyl]-2-(4-methylpiperazin-1-yl)propanamide
CID 131921673
N-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 71994233
(2S)-N-[(2-phenoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 94810471
dimethyl (E)-2-[4-(2-chlorophenoxy)anilino]but-2-enedioate
CID 168566601
N-[(2S)-1-[4-(2-chlorophenoxy)anilino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 24533663
(2S)-N-[4-[(5-methyl-1H-pyrazol-3-yl)oxy]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 97225492
N-[1-[4-(2-chlorophenoxy)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 46682677
N-[4-(2-chlorophenoxy)phenyl]-3-methylbut-2-enamide
CID 17488433
2-(difluoromethoxy)-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide
CID 43064673
N-[4-[(2-chloro-2-fluoroacetyl)amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 166427685
2-(2-chlorophenoxy)-N-(4-propan-2-yloxyphenyl)propanamide
CID 17340245
N-[4-(2-chlorophenoxy)phenyl]-2-cyanoacetamide
CID 168524296

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(2-chlorophenoxy)phenyl]-3-methyl-2-(1,2,4-triazol-1-yl)butanamide?
The IUPAC name of (2S)-N-[4-(2-chlorophenoxy)phenyl]-3-methyl-2-(1,2,4-triazol-1-yl)butanamide (CID 51962425) is (2S)-N-[4-(2-chlorophenoxy)phenyl]-3-methyl-2-(1,2,4-triazol-1-yl)butanamide.
What is the SMILES notation for (2S)-N-[4-(2-chlorophenoxy)phenyl]-3-methyl-2-(1,2,4-triazol-1-yl)butanamide?
The canonical SMILES for (2S)-N-[4-(2-chlorophenoxy)phenyl]-3-methyl-2-(1,2,4-triazol-1-yl)butanamide is CC(C)[C@@H](C(=O)Nc1ccc(Oc2ccccc2Cl)cc1)n1cncn1.
What is the InChIKey of (2S)-N-[4-(2-chlorophenoxy)phenyl]-3-methyl-2-(1,2,4-triazol-1-yl)butanamide?
The InChIKey is YLWKTCJGZZWWEY-SFHVURJKSA-N. The full InChI is InChI=1S/C19H19ClN4O2/c1-13(2)18(24-12-21-11-22-24)19(25)23-14-7-9-15(10-8-14)26-17-6-4-3-5-16(17)20/h3-13,18H,1-2H3,(H,23,25)/t18-/m0/s1.
What are the key properties of (2S)-N-[4-(2-chlorophenoxy)phenyl]-3-methyl-2-(1,2,4-triazol-1-yl)butanamide?
(2S)-N-[4-(2-chlorophenoxy)phenyl]-3-methyl-2-(1,2,4-triazol-1-yl)butanamide has a molecular weight of 370.84 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(2-chlorophenoxy)phenyl]-3-methyl-2-(1,2,4-triazol-1-yl)butanamide is sourced from PubChem (CID 51962425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).