N-[(1R)-1-phenyl-3-(1,2,4-triazol-1-yl)propyl]-2H-benzotriazole-5-carboxamide

C18H17N7O — CID 99992535

IUPACN-[(1R)-1-phenyl-3-(1,2,4-triazol-1-yl)propyl]-2H-benzotriazole-5-carboxamide
SMILESO=C(N[C@H](CCn1cncn1)c1ccccc1)c1ccc2n[nH]nc2c1
InChIInChI=1S/C18H17N7O/c26-18(14-6-7-16-17(10-14)23-24-22-16)21-15(13-4-2-1-3-5-13)8-9-25-12-19-11-20-25/h1-7,10-12,15H,8-9H2,(H,21,26)(H,22,23,24)/t15-/m1/s1
InChIKeyVXJKIRSZFMSWOT-OAHLLOKOSA-N
MW347.38 g/mol
LogP2.11
Rot. Bonds6

About N-[(1R)-1-phenyl-3-(1,2,4-triazol-1-yl)propyl]-2H-benzotriazole-5-carboxamide

N-[(1R)-1-phenyl-3-(1,2,4-triazol-1-yl)propyl]-2H-benzotriazole-5-carboxamide (PubChem CID 99992535) has the molecular formula C18H17N7O and a molecular weight of 347.38 g/mol. Its IUPAC name is N-[(1R)-1-phenyl-3-(1,2,4-triazol-1-yl)propyl]-2H-benzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-phenyl-3-(1,2,4-triazol-1-yl)propyl]-2H-benzotriazole-5-carboxamide
PubChem CID99992535
Molecular FormulaC18H17N7O
Molecular Weight347.38 g/mol
Exact Mass347.15
IUPAC NameN-[(1R)-1-phenyl-3-(1,2,4-triazol-1-yl)propyl]-2H-benzotriazole-5-carboxamide
SMILESO=C(N[C@H](CCn1cncn1)c1ccccc1)c1ccc2n[nH]nc2c1
InChIInChI=1S/C18H17N7O/c26-18(14-6-7-16-17(10-14)23-24-22-16)21-15(13-4-2-1-3-5-13)8-9-25-12-19-11-20-25/h1-7,10-12,15H,8-9H2,(H,21,26)(H,22,23,24)/t15-/m1/s1
InChIKeyVXJKIRSZFMSWOT-OAHLLOKOSA-N
XLogP2.11
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-cyclopropyl-N-[(1S)-1-phenyl-3-(1,2,4-triazol-1-yl)propyl]-1,3-benzoxazole-6-carboxamide
CID 25301438
N-[1-phenyl-2-(triazol-2-yl)ethyl]-2H-benzotriazole-5-carboxamide
CID 121176353
N-[1-phenyl-3-(1,2,4-triazol-1-yl)propyl]-3-(tetrazol-1-yl)-1H-pyrazole-5-carboxamide
CID 146041158
N-(2-imidazol-1-yl-1-phenylethyl)-2H-benzotriazole-5-carboxamide
CID 77089106
N-[1-phenyl-3-(1,2,4-triazol-1-yl)propyl]-1H-pyrazolo[5,4-b]pyridine-6-carboxamide
CID 138809256
3-fluoro-N-[1-phenyl-3-(1,2,4-triazol-1-yl)propyl]pyridine-4-carboxamide
CID 90647997
propan-2-yl 3-(2H-benzotriazole-5-carbonylamino)-3-phenylpropanoate
CID 55464119
N-[(1S)-1-phenyl-3-(1,2,4-triazol-1-yl)propyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
CID 97140479
7-oxo-N-[(1S)-1-phenyl-3-(1,2,4-triazol-1-yl)propyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 99995548
3-acetamido-4-methyl-N-[(1S)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]benzamide
CID 52514812
2-(2,4-dioxoimidazolidin-1-yl)-N-[(1R)-1-phenyl-3-(1,2,4-triazol-1-yl)propyl]acetamide
CID 99974724
3-acetamido-4-methyl-N-[(1R)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]benzamide
CID 52514811

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-phenyl-3-(1,2,4-triazol-1-yl)propyl]-2H-benzotriazole-5-carboxamide?
The IUPAC name of N-[(1R)-1-phenyl-3-(1,2,4-triazol-1-yl)propyl]-2H-benzotriazole-5-carboxamide (CID 99992535) is N-[(1R)-1-phenyl-3-(1,2,4-triazol-1-yl)propyl]-2H-benzotriazole-5-carboxamide.
What is the SMILES notation for N-[(1R)-1-phenyl-3-(1,2,4-triazol-1-yl)propyl]-2H-benzotriazole-5-carboxamide?
The canonical SMILES for N-[(1R)-1-phenyl-3-(1,2,4-triazol-1-yl)propyl]-2H-benzotriazole-5-carboxamide is O=C(N[C@H](CCn1cncn1)c1ccccc1)c1ccc2n[nH]nc2c1.
What is the InChIKey of N-[(1R)-1-phenyl-3-(1,2,4-triazol-1-yl)propyl]-2H-benzotriazole-5-carboxamide?
The InChIKey is VXJKIRSZFMSWOT-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H17N7O/c26-18(14-6-7-16-17(10-14)23-24-22-16)21-15(13-4-2-1-3-5-13)8-9-25-12-19-11-20-25/h1-7,10-12,15H,8-9H2,(H,21,26)(H,22,23,24)/t15-/m1/s1.
What are the key properties of N-[(1R)-1-phenyl-3-(1,2,4-triazol-1-yl)propyl]-2H-benzotriazole-5-carboxamide?
N-[(1R)-1-phenyl-3-(1,2,4-triazol-1-yl)propyl]-2H-benzotriazole-5-carboxamide has a molecular weight of 347.38 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-phenyl-3-(1,2,4-triazol-1-yl)propyl]-2H-benzotriazole-5-carboxamide is sourced from PubChem (CID 99992535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).