(2S)-3-amino-N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-2-phenylpropanamide

C20H21N5O — CID 124702443

IUPAC(2S)-3-amino-N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-2-phenylpropanamide
SMILESNC[C@@H](C(=O)Nc1cccc(-c2n[nH]c(C3CC3)n2)c1)c1ccccc1
InChIInChI=1S/C20H21N5O/c21-12-17(13-5-2-1-3-6-13)20(26)22-16-8-4-7-15(11-16)19-23-18(24-25-19)14-9-10-14/h1-8,11,14,17H,9-10,12,21H2,(H,22,26)(H,23,24,25)/t17-/m1/s1
InChIKeyRCIDDAAZQMNRNM-QGZVFWFLSA-N
MW347.42 g/mol
LogP3.03
Rot. Bonds6

About (2S)-3-amino-N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-2-phenylpropanamide

(2S)-3-amino-N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-2-phenylpropanamide (PubChem CID 124702443) has the molecular formula C20H21N5O and a molecular weight of 347.42 g/mol. Its IUPAC name is (2S)-3-amino-N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-2-phenylpropanamide.

Molecular Properties

Compound Name(2S)-3-amino-N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-2-phenylpropanamide
PubChem CID124702443
Molecular FormulaC20H21N5O
Molecular Weight347.42 g/mol
Exact Mass347.17
IUPAC Name(2S)-3-amino-N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-2-phenylpropanamide
SMILESNC[C@@H](C(=O)Nc1cccc(-c2n[nH]c(C3CC3)n2)c1)c1ccccc1
InChIInChI=1S/C20H21N5O/c21-12-17(13-5-2-1-3-6-13)20(26)22-16-8-4-7-15(11-16)19-23-18(24-25-19)14-9-10-14/h1-8,11,14,17H,9-10,12,21H2,(H,22,26)(H,23,24,25)/t17-/m1/s1
InChIKeyRCIDDAAZQMNRNM-QGZVFWFLSA-N
XLogP3.03
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

6-[5-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-methylphenyl]spiro[1H-indole-3,1'-cyclopentane]-2-one
CID 44250687
3,3-dimethyl-6-[2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-indol-2-one
CID 57392752
N-(3-fluorophenyl)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetamide
CID 53168666
3-(trans-2-((cyclopropyl-methyl)amino)cyclo-propyl)-N-(3-(6,7,8,9-tetrahydro-5H-[1,2,4] triazolo[4,3-a]azepin-3-yl)phenyl)-benzamide trifluoroacetate
CID 118304080
N-[(2-methylphenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 60935634
ERI-BAS-bd3ef700-1
CID 154858491
[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 51107752
N-(4-fluorophenyl)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetamide
CID 53168667
N-(3-fluoro-4-methylphenyl)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetamide
CID 53168675
N-(3,4-difluorophenyl)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetamide
CID 53168687
N-(5-benzyl-1H-1,2,4-triazol-3-yl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepine-3-carboxamide
CID 177639136
1-[[(3-amino-1H-1,2,4-triazol-5-yl)acetyl](benzyl)amino]-N-phenylcyclohexanecarboxamide
CID 3660297

Frequently Asked Questions

What is the IUPAC name of (2S)-3-amino-N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-2-phenylpropanamide?
The IUPAC name of (2S)-3-amino-N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-2-phenylpropanamide (CID 124702443) is (2S)-3-amino-N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-2-phenylpropanamide.
What is the SMILES notation for (2S)-3-amino-N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-2-phenylpropanamide?
The canonical SMILES for (2S)-3-amino-N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-2-phenylpropanamide is NC[C@@H](C(=O)Nc1cccc(-c2n[nH]c(C3CC3)n2)c1)c1ccccc1.
What is the InChIKey of (2S)-3-amino-N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-2-phenylpropanamide?
The InChIKey is RCIDDAAZQMNRNM-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H21N5O/c21-12-17(13-5-2-1-3-6-13)20(26)22-16-8-4-7-15(11-16)19-23-18(24-25-19)14-9-10-14/h1-8,11,14,17H,9-10,12,21H2,(H,22,26)(H,23,24,25)/t17-/m1/s1.
What are the key properties of (2S)-3-amino-N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-2-phenylpropanamide?
(2S)-3-amino-N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-2-phenylpropanamide has a molecular weight of 347.42 g/mol, XLogP of 3.03, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-amino-N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-2-phenylpropanamide is sourced from PubChem (CID 124702443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).