(2S)-3-(3-methylphenyl)-N-phenyl-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide

C17H16N5O- — CID 7119925

IUPAC(2S)-3-(3-methylphenyl)-N-phenyl-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide
SMILESCc1cccc(C[C@H](C(=O)Nc2ccccc2)c2nnn[n-]2)c1
InChIInChI=1S/C17H17N5O/c1-12-6-5-7-13(10-12)11-15(16-19-21-22-20-16)17(23)18-14-8-3-2-4-9-14/h2-10,15H,11H2,1H3,(H2,18,19,20,21,22,23)/p-1/t15-/m0/s1
InChIKeyXYCYQDSYECKFNF-HNNXBMFYSA-M
MW306.35 g/mol
LogP2.10
Rot. Bonds5

About (2S)-3-(3-methylphenyl)-N-phenyl-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide

(2S)-3-(3-methylphenyl)-N-phenyl-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide (PubChem CID 7119925) has the molecular formula C17H16N5O- and a molecular weight of 306.35 g/mol. Its IUPAC name is (2S)-3-(3-methylphenyl)-N-phenyl-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide.

Molecular Properties

Compound Name(2S)-3-(3-methylphenyl)-N-phenyl-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide
PubChem CID7119925
Molecular FormulaC17H16N5O-
Molecular Weight306.35 g/mol
Exact Mass306.14
IUPAC Name(2S)-3-(3-methylphenyl)-N-phenyl-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide
SMILESCc1cccc(C[C@H](C(=O)Nc2ccccc2)c2nnn[n-]2)c1
InChIInChI=1S/C17H17N5O/c1-12-6-5-7-13(10-12)11-15(16-19-21-22-20-16)17(23)18-14-8-3-2-4-9-14/h2-10,15H,11H2,1H3,(H2,18,19,20,21,22,23)/p-1/t15-/m0/s1
InChIKeyXYCYQDSYECKFNF-HNNXBMFYSA-M
XLogP2.10
TPSA81.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-(3-methylphenyl)-N-(4-methylphenyl)-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide
CID 7119927
(2S)-N-(4-fluorophenyl)-3-phenyl-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide
CID 7119893
(2R)-N-(4-ethoxyphenyl)-3-phenyl-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide
CID 7119896
3-(3-methylphenyl)-N-phenyl-2-(2H-tetrazol-5-yl)propanamide
CID 3170996
(2S)-N-(3,5-dimethylphenyl)-3-(2-methoxyphenyl)-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide
CID 7316093
(2R)-N-(4-ethylphenyl)-3-(2-methoxyphenyl)-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide
CID 7289808
2-cyano-3-(3-methylphenyl)-N-phenylpropanamide
CID 82122389
3-(3-methylphenyl)-2-phenylpropanamide
CID 123295994
(2S)-2-amino-N-(3-methylphenyl)-3-phenylpropanamide
CID 22691206
(2R)-3-(3-methylphenyl)-N-(4-propan-2-ylphenyl)-2-(2H-tetrazol-5-yl)propanamide
CID 862525
(2R)-N-(2-methoxyphenyl)-3-(4-methoxyphenyl)-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide
CID 6972484
2-(3-methylphenyl)-N-phenylacetamide
CID 6470005

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3-methylphenyl)-N-phenyl-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide?
The IUPAC name of (2S)-3-(3-methylphenyl)-N-phenyl-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide (CID 7119925) is (2S)-3-(3-methylphenyl)-N-phenyl-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide.
What is the SMILES notation for (2S)-3-(3-methylphenyl)-N-phenyl-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide?
The canonical SMILES for (2S)-3-(3-methylphenyl)-N-phenyl-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide is Cc1cccc(C[C@H](C(=O)Nc2ccccc2)c2nnn[n-]2)c1.
What is the InChIKey of (2S)-3-(3-methylphenyl)-N-phenyl-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide?
The InChIKey is XYCYQDSYECKFNF-HNNXBMFYSA-M. The full InChI is InChI=1S/C17H17N5O/c1-12-6-5-7-13(10-12)11-15(16-19-21-22-20-16)17(23)18-14-8-3-2-4-9-14/h2-10,15H,11H2,1H3,(H2,18,19,20,21,22,23)/p-1/t15-/m0/s1.
What are the key properties of (2S)-3-(3-methylphenyl)-N-phenyl-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide?
(2S)-3-(3-methylphenyl)-N-phenyl-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide has a molecular weight of 306.35 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3-methylphenyl)-N-phenyl-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide is sourced from PubChem (CID 7119925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).