N-[2-(4-bromophenyl)ethyl]-N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide

C28H26BrN5O — CID 23575250

IUPACN-[2-(4-bromophenyl)ethyl]-N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)N(CCc2ccc(Br)cc2)Cc2nncn2Cc2ccc(C#N)cc2)cc1C
InChIInChI=1S/C28H26BrN5O/c1-20-3-10-25(15-21(20)2)28(35)33(14-13-22-8-11-26(29)12-9-22)18-27-32-31-19-34(27)17-24-6-4-23(16-30)5-7-24/h3-12,15,19H,13-14,17-18H2,1-2H3
InChIKeyRKDNSECJLQRBDQ-UHFFFAOYSA-N
MW528.45 g/mol
LogP5.46
Rot. Bonds8

About N-[2-(4-bromophenyl)ethyl]-N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide

N-[2-(4-bromophenyl)ethyl]-N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide (PubChem CID 23575250) has the molecular formula C28H26BrN5O and a molecular weight of 528.45 g/mol. Its IUPAC name is N-[2-(4-bromophenyl)ethyl]-N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[2-(4-bromophenyl)ethyl]-N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide
PubChem CID23575250
Molecular FormulaC28H26BrN5O
Molecular Weight528.45 g/mol
Exact Mass527.13
IUPAC NameN-[2-(4-bromophenyl)ethyl]-N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)N(CCc2ccc(Br)cc2)Cc2nncn2Cc2ccc(C#N)cc2)cc1C
InChIInChI=1S/C28H26BrN5O/c1-20-3-10-25(15-21(20)2)28(35)33(14-13-22-8-11-26(29)12-9-22)18-27-32-31-19-34(27)17-24-6-4-23(16-30)5-7-24/h3-12,15,19H,13-14,17-18H2,1-2H3
InChIKeyRKDNSECJLQRBDQ-UHFFFAOYSA-N
XLogP5.46
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.45
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromophenyl)ethyl]-N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide?
The IUPAC name of N-[2-(4-bromophenyl)ethyl]-N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide (CID 23575250) is N-[2-(4-bromophenyl)ethyl]-N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide.
What is the SMILES notation for N-[2-(4-bromophenyl)ethyl]-N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide?
The canonical SMILES for N-[2-(4-bromophenyl)ethyl]-N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide is Cc1ccc(C(=O)N(CCc2ccc(Br)cc2)Cc2nncn2Cc2ccc(C#N)cc2)cc1C.
What is the InChIKey of N-[2-(4-bromophenyl)ethyl]-N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide?
The InChIKey is RKDNSECJLQRBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BrN5O/c1-20-3-10-25(15-21(20)2)28(35)33(14-13-22-8-11-26(29)12-9-22)18-27-32-31-19-34(27)17-24-6-4-23(16-30)5-7-24/h3-12,15,19H,13-14,17-18H2,1-2H3.
What are the key properties of N-[2-(4-bromophenyl)ethyl]-N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide?
N-[2-(4-bromophenyl)ethyl]-N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide has a molecular weight of 528.45 g/mol, XLogP of 5.46, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromophenyl)ethyl]-N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide is sourced from PubChem (CID 23575250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).