4-(benzotriazol-1-ylmethyl)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide

C25H23N7O — CID 27164974

IUPAC4-(benzotriazol-1-ylmethyl)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
SMILESC[C@@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)c1ccc(Cn2nnc3ccccc32)cc1
InChIInChI=1S/C25H23N7O/c1-18(20-11-13-22(14-12-20)32-17-26-16-27-32)30(2)25(33)21-9-7-19(8-10-21)15-31-24-6-4-3-5-23(24)28-29-31/h3-14,16-18H,15H2,1-2H3/t18-/m0/s1
InChIKeyAJKTVHVMNRDNFU-SFHVURJKSA-N
MW437.51 g/mol
LogP3.89
Rot. Bonds6

About 4-(benzotriazol-1-ylmethyl)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide

4-(benzotriazol-1-ylmethyl)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide (PubChem CID 27164974) has the molecular formula C25H23N7O and a molecular weight of 437.51 g/mol. Its IUPAC name is 4-(benzotriazol-1-ylmethyl)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide.

Molecular Properties

Compound Name4-(benzotriazol-1-ylmethyl)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
PubChem CID27164974
Molecular FormulaC25H23N7O
Molecular Weight437.51 g/mol
Exact Mass437.20
IUPAC Name4-(benzotriazol-1-ylmethyl)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
SMILESC[C@@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)c1ccc(Cn2nnc3ccccc32)cc1
InChIInChI=1S/C25H23N7O/c1-18(20-11-13-22(14-12-20)32-17-26-16-27-32)30(2)25(33)21-9-7-19(8-10-21)15-31-24-6-4-3-5-23(24)28-29-31/h3-14,16-18H,15H2,1-2H3/t18-/m0/s1
InChIKeyAJKTVHVMNRDNFU-SFHVURJKSA-N
XLogP3.89
TPSA81.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.51
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-(benzotriazol-1-ylmethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methylbenzamide
CID 43057973
N-[1-[4-(benzimidazol-1-yl)phenyl]ethyl]-N-methyl-4-(1,2,4-triazol-1-yl)benzamide
CID 86916477
4-N-methyl-4-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzene-1,4-dicarboxamide
CID 46613787
4-[(carbamoylamino)methyl]-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 31744960
N,4-dimethyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 9470834
N-methyl-4-(methylsulfonylmethyl)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 9471187
N-methyl-4-phenoxy-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 55383558
4-(benzotriazol-1-ylmethyl)-N-[1-(2-methoxyphenyl)ethyl]-N-methylbenzamide
CID 43060750
methyl 4-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamoyl]benzoate
CID 9471114
N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-(trifluoromethoxy)benzamide
CID 9471169
4-cyano-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 17419687
N-methyl-4-(2-oxopyrrolidin-1-yl)-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 9471079

Frequently Asked Questions

What is the IUPAC name of 4-(benzotriazol-1-ylmethyl)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide?
The IUPAC name of 4-(benzotriazol-1-ylmethyl)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide (CID 27164974) is 4-(benzotriazol-1-ylmethyl)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide.
What is the SMILES notation for 4-(benzotriazol-1-ylmethyl)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide?
The canonical SMILES for 4-(benzotriazol-1-ylmethyl)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide is C[C@@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)c1ccc(Cn2nnc3ccccc32)cc1.
What is the InChIKey of 4-(benzotriazol-1-ylmethyl)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide?
The InChIKey is AJKTVHVMNRDNFU-SFHVURJKSA-N. The full InChI is InChI=1S/C25H23N7O/c1-18(20-11-13-22(14-12-20)32-17-26-16-27-32)30(2)25(33)21-9-7-19(8-10-21)15-31-24-6-4-3-5-23(24)28-29-31/h3-14,16-18H,15H2,1-2H3/t18-/m0/s1.
What are the key properties of 4-(benzotriazol-1-ylmethyl)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide?
4-(benzotriazol-1-ylmethyl)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide has a molecular weight of 437.51 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzotriazol-1-ylmethyl)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide is sourced from PubChem (CID 27164974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).