N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-2H-triazole-4-carboxamide

C13H13N7O — CID 95715538

IUPACN-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-2H-triazole-4-carboxamide
SMILESC[C@H](NC(=O)c1cn[nH]n1)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C13H13N7O/c1-9(17-13(21)12-6-15-19-18-12)10-2-4-11(5-3-10)20-8-14-7-16-20/h2-9H,1H3,(H,17,21)(H,15,18,19)/t9-/m0/s1
InChIKeyRYBDIBLGEWFHCD-VIFPVBQESA-N
MW283.30 g/mol
LogP0.88
Rot. Bonds4

About N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-2H-triazole-4-carboxamide

N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-2H-triazole-4-carboxamide (PubChem CID 95715538) has the molecular formula C13H13N7O and a molecular weight of 283.30 g/mol. Its IUPAC name is N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-2H-triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-2H-triazole-4-carboxamide
PubChem CID95715538
Molecular FormulaC13H13N7O
Molecular Weight283.30 g/mol
Exact Mass283.12
IUPAC NameN-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-2H-triazole-4-carboxamide
SMILESC[C@H](NC(=O)c1cn[nH]n1)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C13H13N7O/c1-9(17-13(21)12-6-15-19-18-12)10-2-4-11(5-3-10)20-8-14-7-16-20/h2-9H,1H3,(H,17,21)(H,15,18,19)/t9-/m0/s1
InChIKeyRYBDIBLGEWFHCD-VIFPVBQESA-N
XLogP0.88
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-bromo-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1H-pyrrole-2-carboxamide
CID 51218022
2-(ethylamino)-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyrimidine-5-carboxamide
CID 97138534
4-oxo-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1H-pyridine-3-carboxamide
CID 99794445
6-chloro-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyridine-3-carboxamide
CID 51197578
2-amino-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide;hydrochloride
CID 119271884
2-methyl-1,3-dioxo-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]isoindole-5-carboxamide
CID 39964916
1-butyl-6-oxo-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyridazine-3-carboxamide
CID 51197671
1-benzyl-6-oxo-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyridazine-3-carboxamide
CID 17443641
1-methyl-2-oxo-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyridine-4-carboxamide
CID 35710633
3,5-dimethoxy-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 7582937
N-[(1S)-1-(4-ethylsulfanylphenyl)ethyl]-2H-triazole-4-carboxamide
CID 95317065
2-(2-aminoethyl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120618402

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-2H-triazole-4-carboxamide?
The IUPAC name of N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-2H-triazole-4-carboxamide (CID 95715538) is N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-2H-triazole-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-2H-triazole-4-carboxamide?
The canonical SMILES for N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-2H-triazole-4-carboxamide is C[C@H](NC(=O)c1cn[nH]n1)c1ccc(-n2cncn2)cc1.
What is the InChIKey of N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-2H-triazole-4-carboxamide?
The InChIKey is RYBDIBLGEWFHCD-VIFPVBQESA-N. The full InChI is InChI=1S/C13H13N7O/c1-9(17-13(21)12-6-15-19-18-12)10-2-4-11(5-3-10)20-8-14-7-16-20/h2-9H,1H3,(H,17,21)(H,15,18,19)/t9-/m0/s1.
What are the key properties of N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-2H-triazole-4-carboxamide?
N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-2H-triazole-4-carboxamide has a molecular weight of 283.30 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-2H-triazole-4-carboxamide is sourced from PubChem (CID 95715538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).