5-amino-1-(3-chlorophenyl)-N-[(1S)-1-phenylethyl]triazole-4-carboxamide

C17H16ClN5O — CID 40899499

IUPAC5-amino-1-(3-chlorophenyl)-N-[(1S)-1-phenylethyl]triazole-4-carboxamide
SMILESC[C@H](NC(=O)c1nnn(-c2cccc(Cl)c2)c1N)c1ccccc1
InChIInChI=1S/C17H16ClN5O/c1-11(12-6-3-2-4-7-12)20-17(24)15-16(19)23(22-21-15)14-9-5-8-13(18)10-14/h2-11H,19H2,1H3,(H,20,24)/t11-/m0/s1
InChIKeySAXFFFYVRRYESB-NSHDSACASA-N
MW341.80 g/mol
LogP2.99
Rot. Bonds4

About 5-amino-1-(3-chlorophenyl)-N-[(1S)-1-phenylethyl]triazole-4-carboxamide

5-amino-1-(3-chlorophenyl)-N-[(1S)-1-phenylethyl]triazole-4-carboxamide (PubChem CID 40899499) has the molecular formula C17H16ClN5O and a molecular weight of 341.80 g/mol. Its IUPAC name is 5-amino-1-(3-chlorophenyl)-N-[(1S)-1-phenylethyl]triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-(3-chlorophenyl)-N-[(1S)-1-phenylethyl]triazole-4-carboxamide
PubChem CID40899499
Molecular FormulaC17H16ClN5O
Molecular Weight341.80 g/mol
Exact Mass341.10
IUPAC Name5-amino-1-(3-chlorophenyl)-N-[(1S)-1-phenylethyl]triazole-4-carboxamide
SMILESC[C@H](NC(=O)c1nnn(-c2cccc(Cl)c2)c1N)c1ccccc1
InChIInChI=1S/C17H16ClN5O/c1-11(12-6-3-2-4-7-12)20-17(24)15-16(19)23(22-21-15)14-9-5-8-13(18)10-14/h2-11H,19H2,1H3,(H,20,24)/t11-/m0/s1
InChIKeySAXFFFYVRRYESB-NSHDSACASA-N
XLogP2.99
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-amino-N-[(1S)-1-phenylethyl]-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 11689324
5-amino-1-(3-chlorophenyl)-N-[(2S)-2-phenylpropyl]triazole-4-carboxamide
CID 41118456
N-[(1R)-1-(3-chlorophenyl)ethyl]-4-oxo-3-phenylphthalazine-1-carboxamide
CID 9164757
1-(3,4-dimethylphenyl)-5-methyl-N-(1-phenylethyl)triazole-4-carboxamide
CID 46858342
5-amino-1-(3-chlorophenyl)-N-(4-methoxyphenyl)triazole-4-carboxamide
CID 17015790
5-amino-1-phenyl-N-(4-propan-2-ylphenyl)triazole-4-carboxamide
CID 27260956
5-amino-1-(3-chlorophenyl)-N-(3-methoxyphenyl)triazole-4-carboxamide
CID 17015748
2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 8858207
4-[(3-chlorophenyl)methyl]-3,5-dioxo-2-phenyl-N-(1-phenylethyl)-1,2,4-triazine-6-carboxamide
CID 46004399
5-amino-1-(3-chlorophenyl)-N-(2,5-dimethoxyphenyl)triazole-4-carboxamide
CID 27261436
N-[(1S)-1-(4-fluorophenyl)ethyl]-5-methyl-1-phenyltriazole-4-carboxamide
CID 27261462
1-(4-fluorophenyl)-5-methyl-N-[(1R)-1-phenylethyl]triazole-4-carboxamide
CID 27245858

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(3-chlorophenyl)-N-[(1S)-1-phenylethyl]triazole-4-carboxamide?
The IUPAC name of 5-amino-1-(3-chlorophenyl)-N-[(1S)-1-phenylethyl]triazole-4-carboxamide (CID 40899499) is 5-amino-1-(3-chlorophenyl)-N-[(1S)-1-phenylethyl]triazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-(3-chlorophenyl)-N-[(1S)-1-phenylethyl]triazole-4-carboxamide?
The canonical SMILES for 5-amino-1-(3-chlorophenyl)-N-[(1S)-1-phenylethyl]triazole-4-carboxamide is C[C@H](NC(=O)c1nnn(-c2cccc(Cl)c2)c1N)c1ccccc1.
What is the InChIKey of 5-amino-1-(3-chlorophenyl)-N-[(1S)-1-phenylethyl]triazole-4-carboxamide?
The InChIKey is SAXFFFYVRRYESB-NSHDSACASA-N. The full InChI is InChI=1S/C17H16ClN5O/c1-11(12-6-3-2-4-7-12)20-17(24)15-16(19)23(22-21-15)14-9-5-8-13(18)10-14/h2-11H,19H2,1H3,(H,20,24)/t11-/m0/s1.
What are the key properties of 5-amino-1-(3-chlorophenyl)-N-[(1S)-1-phenylethyl]triazole-4-carboxamide?
5-amino-1-(3-chlorophenyl)-N-[(1S)-1-phenylethyl]triazole-4-carboxamide has a molecular weight of 341.80 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(3-chlorophenyl)-N-[(1S)-1-phenylethyl]triazole-4-carboxamide is sourced from PubChem (CID 40899499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).