3-amino-5-(4-chloroanilino)-N-[(1S)-1-phenylethyl]-1,2,4-triazole-1-carboxamide

C17H17ClN6O — CID 118988350

IUPAC3-amino-5-(4-chloroanilino)-N-[(1S)-1-phenylethyl]-1,2,4-triazole-1-carboxamide
SMILESC[C@H](NC(=O)n1nc(N)nc1Nc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C17H17ClN6O/c1-11(12-5-3-2-4-6-12)20-17(25)24-16(22-15(19)23-24)21-14-9-7-13(18)8-10-14/h2-11H,1H3,(H,20,25)(H3,19,21,22,23)/t11-/m0/s1
InChIKeyZLOKMYYNNUNJBU-NSHDSACASA-N
MW356.82 g/mol
LogP3.58
Rot. Bonds4

About 3-amino-5-(4-chloroanilino)-N-[(1S)-1-phenylethyl]-1,2,4-triazole-1-carboxamide

3-amino-5-(4-chloroanilino)-N-[(1S)-1-phenylethyl]-1,2,4-triazole-1-carboxamide (PubChem CID 118988350) has the molecular formula C17H17ClN6O and a molecular weight of 356.82 g/mol. Its IUPAC name is 3-amino-5-(4-chloroanilino)-N-[(1S)-1-phenylethyl]-1,2,4-triazole-1-carboxamide.

Molecular Properties

Compound Name3-amino-5-(4-chloroanilino)-N-[(1S)-1-phenylethyl]-1,2,4-triazole-1-carboxamide
PubChem CID118988350
Molecular FormulaC17H17ClN6O
Molecular Weight356.82 g/mol
Exact Mass356.12
IUPAC Name3-amino-5-(4-chloroanilino)-N-[(1S)-1-phenylethyl]-1,2,4-triazole-1-carboxamide
SMILESC[C@H](NC(=O)n1nc(N)nc1Nc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C17H17ClN6O/c1-11(12-5-3-2-4-6-12)20-17(25)24-16(22-15(19)23-24)21-14-9-7-13(18)8-10-14/h2-11H,1H3,(H,20,25)(H3,19,21,22,23)/t11-/m0/s1
InChIKeyZLOKMYYNNUNJBU-NSHDSACASA-N
XLogP3.58
TPSA97.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.82
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-N-[(2-chlorophenyl)methyl]-1-phenyl-1,2,4-triazole-3,5-diamine
CID 8071206
3-Amino-5-[(4-Chloro-3-Methylphenyl)amino]-N-(Propan-2-Yl)-1h-1,2,4-Triazole-1-Carboxamide
CID 118988349
N-[3-(4-chloroanilino)-1H-1,2,4-triazol-5-yl]-N'-isopropylurea
CID 2747534
1-benzyl-N-(4-chlorophenyl)tetrazol-5-amine
CID 168272588
N-(5-((2-chlorobenzyl)amino)-1-phenyl-1H-1,2,4-triazol-3-yl)acetamide
CID 8072504
3-Amino-5-[(4-Chlorophenyl)amino]-N-(Propan-2-Yl)-1h-1,2,4-Triazole-1-Carboxamide
CID 118988348
1-((1-(4-chlorophenyl)-1H-tetrazol-5-yl)methyl)-3-phenethylurea
CID 18566057
3-Acetylamino-5-benzylamino-1-phenyl-1,2,4-triazole
CID 129790976
N-[1-(2-Chlorobenzyl)-1H-1,2,4-triazol-3-YL]-N'-[3-(trifluoromethyl)phenyl]urea
CID 1298288
N-[1-(2-Chlorobenzyl)-1H-1,2,4-triazol-3-YL]-N'-(3-fluorophenyl)urea
CID 2955803
4-chloro-N-[1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)pentyl]aniline
CID 59852657
N-(4-chlorophenyl)-3,5-bis(dimethylamino)-1H-1,2,4-triazole-1-carboxamide
CID 3721737

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(4-chloroanilino)-N-[(1S)-1-phenylethyl]-1,2,4-triazole-1-carboxamide?
The IUPAC name of 3-amino-5-(4-chloroanilino)-N-[(1S)-1-phenylethyl]-1,2,4-triazole-1-carboxamide (CID 118988350) is 3-amino-5-(4-chloroanilino)-N-[(1S)-1-phenylethyl]-1,2,4-triazole-1-carboxamide.
What is the SMILES notation for 3-amino-5-(4-chloroanilino)-N-[(1S)-1-phenylethyl]-1,2,4-triazole-1-carboxamide?
The canonical SMILES for 3-amino-5-(4-chloroanilino)-N-[(1S)-1-phenylethyl]-1,2,4-triazole-1-carboxamide is C[C@H](NC(=O)n1nc(N)nc1Nc1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of 3-amino-5-(4-chloroanilino)-N-[(1S)-1-phenylethyl]-1,2,4-triazole-1-carboxamide?
The InChIKey is ZLOKMYYNNUNJBU-NSHDSACASA-N. The full InChI is InChI=1S/C17H17ClN6O/c1-11(12-5-3-2-4-6-12)20-17(25)24-16(22-15(19)23-24)21-14-9-7-13(18)8-10-14/h2-11H,1H3,(H,20,25)(H3,19,21,22,23)/t11-/m0/s1.
What are the key properties of 3-amino-5-(4-chloroanilino)-N-[(1S)-1-phenylethyl]-1,2,4-triazole-1-carboxamide?
3-amino-5-(4-chloroanilino)-N-[(1S)-1-phenylethyl]-1,2,4-triazole-1-carboxamide has a molecular weight of 356.82 g/mol, XLogP of 3.58, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(4-chloroanilino)-N-[(1S)-1-phenylethyl]-1,2,4-triazole-1-carboxamide is sourced from PubChem (CID 118988350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).