N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-3-[4-(2-cyclopropyl-3-methylimidazol-4-yl)-4,5-dihydrotriazol-1-yl]-4-methylbenzamide

C29H33N7O2 — CID 91234754

IUPACN-(5-tert-butyl-3-cyano-2-methoxyphenyl)-3-[4-(2-cyclopropyl-3-methylimidazol-4-yl)-4,5-dihydrotriazol-1-yl]-4-methylbenzamide
SMILESCOc1c(C#N)cc(C(C)(C)C)cc1NC(=O)c1ccc(C)c(N2CC(c3cnc(C4CC4)n3C)N=N2)c1
InChIInChI=1S/C29H33N7O2/c1-17-7-8-19(28(37)32-22-13-21(29(2,3)4)11-20(14-30)26(22)38-6)12-24(17)36-16-23(33-34-36)25-15-31-27(35(25)5)18-9-10-18/h7-8,11-13,15,18,23H,9-10,16H2,1-6H3,(H,32,37)
InChIKeyDUTZYIQVQSNIIQ-UHFFFAOYSA-N
MW511.63 g/mol
LogP5.96
Rot. Bonds6

About N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-3-[4-(2-cyclopropyl-3-methylimidazol-4-yl)-4,5-dihydrotriazol-1-yl]-4-methylbenzamide

N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-3-[4-(2-cyclopropyl-3-methylimidazol-4-yl)-4,5-dihydrotriazol-1-yl]-4-methylbenzamide (PubChem CID 91234754) has the molecular formula C29H33N7O2 and a molecular weight of 511.63 g/mol. Its IUPAC name is N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-3-[4-(2-cyclopropyl-3-methylimidazol-4-yl)-4,5-dihydrotriazol-1-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-(5-tert-butyl-3-cyano-2-methoxyphenyl)-3-[4-(2-cyclopropyl-3-methylimidazol-4-yl)-4,5-dihydrotriazol-1-yl]-4-methylbenzamide
PubChem CID91234754
Molecular FormulaC29H33N7O2
Molecular Weight511.63 g/mol
Exact Mass511.27
IUPAC NameN-(5-tert-butyl-3-cyano-2-methoxyphenyl)-3-[4-(2-cyclopropyl-3-methylimidazol-4-yl)-4,5-dihydrotriazol-1-yl]-4-methylbenzamide
SMILESCOc1c(C#N)cc(C(C)(C)C)cc1NC(=O)c1ccc(C)c(N2CC(c3cnc(C4CC4)n3C)N=N2)c1
InChIInChI=1S/C29H33N7O2/c1-17-7-8-19(28(37)32-22-13-21(29(2,3)4)11-20(14-30)26(22)38-6)12-24(17)36-16-23(33-34-36)25-15-31-27(35(25)5)18-9-10-18/h7-8,11-13,15,18,23H,9-10,16H2,1-6H3,(H,32,37)
InChIKeyDUTZYIQVQSNIIQ-UHFFFAOYSA-N
XLogP5.96
TPSA107.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.63
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[4-(2-cyclopropyl-3-methylimidazol-4-yl)-4,5-dihydrotriazol-1-yl]-N-[5-(1-hydroxy-2-methylpropan-2-yl)-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide
CID 90702619
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(3-cyclopropyl-2-propan-2-ylimidazol-4-yl)-4,5-dihydrotriazol-1-yl]-4-methylbenzamide
CID 90924404
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-(6-methyl-3-pyridinyl)-4,5-dihydrotriazol-1-yl]benzamide
CID 90704219
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-(2-methyl-3-pyridinyl)-4,5-dihydrotriazol-1-yl]benzamide
CID 91070095
1-[5-[(5-tert-butyl-3-cyano-2-methoxyphenyl)carbamoyl]-2-methylphenyl]imidazole-4-carboxylic acid;2,2-dimethylpropanamide
CID 69342282
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-fluoro-3-(4-pyridin-3-yl-4,5-dihydrotriazol-1-yl)benzamide
CID 91312095
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[5-[2-[cyclopropyl(hydroxy)methyl]-3-methylimidazol-4-yl]-1,2-dihydrotriazol-3-yl]-4-methylbenzamide
CID 58861349
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[5-(2-tert-butyl-3-methylimidazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylbenzamide
CID 58861312
N-[3-amino-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)-4,5-dihydrotriazol-1-yl]-4-methylbenzamide
CID 123680459
ethyl 1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]imidazole-4-carboxylate
CID 11562766
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[2-(1-hydroxycyclopropyl)-3-methylimidazol-4-yl]triazol-1-yl]-4-methylbenzamide
CID 21097131
N-[5-tert-butyl-2-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)-1H-diazet-2-yl]-4-methylbenzamide
CID 118963925

Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-3-[4-(2-cyclopropyl-3-methylimidazol-4-yl)-4,5-dihydrotriazol-1-yl]-4-methylbenzamide?
The IUPAC name of N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-3-[4-(2-cyclopropyl-3-methylimidazol-4-yl)-4,5-dihydrotriazol-1-yl]-4-methylbenzamide (CID 91234754) is N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-3-[4-(2-cyclopropyl-3-methylimidazol-4-yl)-4,5-dihydrotriazol-1-yl]-4-methylbenzamide.
What is the SMILES notation for N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-3-[4-(2-cyclopropyl-3-methylimidazol-4-yl)-4,5-dihydrotriazol-1-yl]-4-methylbenzamide?
The canonical SMILES for N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-3-[4-(2-cyclopropyl-3-methylimidazol-4-yl)-4,5-dihydrotriazol-1-yl]-4-methylbenzamide is COc1c(C#N)cc(C(C)(C)C)cc1NC(=O)c1ccc(C)c(N2CC(c3cnc(C4CC4)n3C)N=N2)c1.
What is the InChIKey of N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-3-[4-(2-cyclopropyl-3-methylimidazol-4-yl)-4,5-dihydrotriazol-1-yl]-4-methylbenzamide?
The InChIKey is DUTZYIQVQSNIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O2/c1-17-7-8-19(28(37)32-22-13-21(29(2,3)4)11-20(14-30)26(22)38-6)12-24(17)36-16-23(33-34-36)25-15-31-27(35(25)5)18-9-10-18/h7-8,11-13,15,18,23H,9-10,16H2,1-6H3,(H,32,37).
What are the key properties of N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-3-[4-(2-cyclopropyl-3-methylimidazol-4-yl)-4,5-dihydrotriazol-1-yl]-4-methylbenzamide?
N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-3-[4-(2-cyclopropyl-3-methylimidazol-4-yl)-4,5-dihydrotriazol-1-yl]-4-methylbenzamide has a molecular weight of 511.63 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-3-cyano-2-methoxyphenyl)-3-[4-(2-cyclopropyl-3-methylimidazol-4-yl)-4,5-dihydrotriazol-1-yl]-4-methylbenzamide is sourced from PubChem (CID 91234754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).