N-[(2S)-1-anilino-1-oxopropan-2-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide

C19H19N5O2 — CID 95971466

IUPACN-[(2S)-1-anilino-1-oxopropan-2-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide
SMILESCc1nc(-c2cccc(C(=O)N[C@@H](C)C(=O)Nc3ccccc3)c2)n[nH]1
InChIInChI=1S/C19H19N5O2/c1-12(18(25)22-16-9-4-3-5-10-16)20-19(26)15-8-6-7-14(11-15)17-21-13(2)23-24-17/h3-12H,1-2H3,(H,20,26)(H,22,25)(H,21,23,24)/t12-/m0/s1
InChIKeyJOCSYAVEIDSEKG-LBPRGKRZSA-N
MW349.39 g/mol
LogP2.54
Rot. Bonds5

About N-[(2S)-1-anilino-1-oxopropan-2-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide

N-[(2S)-1-anilino-1-oxopropan-2-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide (PubChem CID 95971466) has the molecular formula C19H19N5O2 and a molecular weight of 349.39 g/mol. Its IUPAC name is N-[(2S)-1-anilino-1-oxopropan-2-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide.

Molecular Properties

Compound NameN-[(2S)-1-anilino-1-oxopropan-2-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide
PubChem CID95971466
Molecular FormulaC19H19N5O2
Molecular Weight349.39 g/mol
Exact Mass349.15
IUPAC NameN-[(2S)-1-anilino-1-oxopropan-2-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide
SMILESCc1nc(-c2cccc(C(=O)N[C@@H](C)C(=O)Nc3ccccc3)c2)n[nH]1
InChIInChI=1S/C19H19N5O2/c1-12(18(25)22-16-9-4-3-5-10-16)20-19(26)15-8-6-7-14(11-15)17-21-13(2)23-24-17/h3-12H,1-2H3,(H,20,26)(H,22,25)(H,21,23,24)/t12-/m0/s1
InChIKeyJOCSYAVEIDSEKG-LBPRGKRZSA-N
XLogP2.54
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-hydroxy-1-phenylethyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide
CID 110001357
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CID 122157227
N-[(2S)-4-methylsulfanylbutan-2-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide
CID 95971468
2-acetamido-3-methyl-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]butanamide
CID 131899761
2-amino-3-methyl-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]butanamide;hydrochloride
CID 119298771
(2S)-2-amino-4-methyl-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]pentanamide
CID 61180537
(2S)-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2-phenyl-2-phenylsulfanylacetamide
CID 95646211
2-amino-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]butanamide
CID 54862667
(2R)-2-(2-chlorophenyl)-2-hydroxy-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]acetamide
CID 119043099
4-bromo-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-pyrrole-2-carboxamide
CID 60933061
N-(2-hydroxy-2,5-dimethylhexyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide
CID 111595875
N-[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl]benzamide
CID 51606082

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-anilino-1-oxopropan-2-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide?
The IUPAC name of N-[(2S)-1-anilino-1-oxopropan-2-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide (CID 95971466) is N-[(2S)-1-anilino-1-oxopropan-2-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide.
What is the SMILES notation for N-[(2S)-1-anilino-1-oxopropan-2-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide?
The canonical SMILES for N-[(2S)-1-anilino-1-oxopropan-2-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide is Cc1nc(-c2cccc(C(=O)N[C@@H](C)C(=O)Nc3ccccc3)c2)n[nH]1.
What is the InChIKey of N-[(2S)-1-anilino-1-oxopropan-2-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide?
The InChIKey is JOCSYAVEIDSEKG-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H19N5O2/c1-12(18(25)22-16-9-4-3-5-10-16)20-19(26)15-8-6-7-14(11-15)17-21-13(2)23-24-17/h3-12H,1-2H3,(H,20,26)(H,22,25)(H,21,23,24)/t12-/m0/s1.
What are the key properties of N-[(2S)-1-anilino-1-oxopropan-2-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide?
N-[(2S)-1-anilino-1-oxopropan-2-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide has a molecular weight of 349.39 g/mol, XLogP of 2.54, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-anilino-1-oxopropan-2-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide is sourced from PubChem (CID 95971466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).