3-N-[4-[4-[2-[bis(3,3-dimethylbutyl)amino]ethoxy]phenyl]-3-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine

C29H40ClF3N6O — CID 85470531

IUPAC3-N-[4-[4-[2-[bis(3,3-dimethylbutyl)amino]ethoxy]phenyl]-3-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCC(C)(C)CCN(CCOc1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2C(F)(F)F)cc1)CCC(C)(C)C
InChIInChI=1S/C29H40ClF3N6O/c1-27(2,3)11-13-39(14-12-28(4,5)6)15-16-40-21-9-7-19(8-10-21)24-22(29(31,32)33)17-20(18-23(24)30)35-26-36-25(34)37-38-26/h7-10,17-18H,11-16H2,1-6H3,(H4,34,35,36,37,38)
InChIKeyXLWULKFKOQDIKX-UHFFFAOYSA-N
MW581.13 g/mol
LogP8.02
Rot. Bonds11

About 3-N-[4-[4-[2-[bis(3,3-dimethylbutyl)amino]ethoxy]phenyl]-3-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine

3-N-[4-[4-[2-[bis(3,3-dimethylbutyl)amino]ethoxy]phenyl]-3-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 85470531) has the molecular formula C29H40ClF3N6O and a molecular weight of 581.13 g/mol. Its IUPAC name is 3-N-[4-[4-[2-[bis(3,3-dimethylbutyl)amino]ethoxy]phenyl]-3-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[4-[4-[2-[bis(3,3-dimethylbutyl)amino]ethoxy]phenyl]-3-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID85470531
Molecular FormulaC29H40ClF3N6O
Molecular Weight581.13 g/mol
Exact Mass580.29
IUPAC Name3-N-[4-[4-[2-[bis(3,3-dimethylbutyl)amino]ethoxy]phenyl]-3-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCC(C)(C)CCN(CCOc1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2C(F)(F)F)cc1)CCC(C)(C)C
InChIInChI=1S/C29H40ClF3N6O/c1-27(2,3)11-13-39(14-12-28(4,5)6)15-16-40-21-9-7-19(8-10-21)24-22(29(31,32)33)17-20(18-23(24)30)35-26-36-25(34)37-38-26/h7-10,17-18H,11-16H2,1-6H3,(H4,34,35,36,37,38)
InChIKeyXLWULKFKOQDIKX-UHFFFAOYSA-N
XLogP8.02
TPSA92.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.13
LogP ≤ 58.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-N-[4-[4-[2-[bis(3,3-dimethylbutyl)amino]ethoxy]phenyl]-3-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[4-[4-[2-[bis(3,3-dimethylbutyl)amino]ethoxy]phenyl]-3-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine (CID 85470531) is 3-N-[4-[4-[2-[bis(3,3-dimethylbutyl)amino]ethoxy]phenyl]-3-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[4-[4-[2-[bis(3,3-dimethylbutyl)amino]ethoxy]phenyl]-3-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[4-[4-[2-[bis(3,3-dimethylbutyl)amino]ethoxy]phenyl]-3-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine is CC(C)(C)CCN(CCOc1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2C(F)(F)F)cc1)CCC(C)(C)C.
What is the InChIKey of 3-N-[4-[4-[2-[bis(3,3-dimethylbutyl)amino]ethoxy]phenyl]-3-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is XLWULKFKOQDIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40ClF3N6O/c1-27(2,3)11-13-39(14-12-28(4,5)6)15-16-40-21-9-7-19(8-10-21)24-22(29(31,32)33)17-20(18-23(24)30)35-26-36-25(34)37-38-26/h7-10,17-18H,11-16H2,1-6H3,(H4,34,35,36,37,38).
What are the key properties of 3-N-[4-[4-[2-[bis(3,3-dimethylbutyl)amino]ethoxy]phenyl]-3-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[4-[4-[2-[bis(3,3-dimethylbutyl)amino]ethoxy]phenyl]-3-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 581.13 g/mol, XLogP of 8.02, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-[4-[2-[bis(3,3-dimethylbutyl)amino]ethoxy]phenyl]-3-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 85470531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).