N-[3-tert-butyl-5-(methylamino)phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide

C23H29N5O3 — CID 169248314

IUPACN-[3-tert-butyl-5-(methylamino)phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
SMILESCNc1cc(NC(=O)c2nnn(-c3cc(OC)ccc3OC)c2C)cc(C(C)(C)C)c1
InChIInChI=1S/C23H29N5O3/c1-14-21(26-27-28(14)19-13-18(30-6)8-9-20(19)31-7)22(29)25-17-11-15(23(2,3)4)10-16(12-17)24-5/h8-13,24H,1-7H3,(H,25,29)
InChIKeyCEJCUDWNNDQGSJ-UHFFFAOYSA-N
MW423.52 g/mol
LogP4.18
Rot. Bonds6

About N-[3-tert-butyl-5-(methylamino)phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide

N-[3-tert-butyl-5-(methylamino)phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide (PubChem CID 169248314) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is N-[3-tert-butyl-5-(methylamino)phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-tert-butyl-5-(methylamino)phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
PubChem CID169248314
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC NameN-[3-tert-butyl-5-(methylamino)phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
SMILESCNc1cc(NC(=O)c2nnn(-c3cc(OC)ccc3OC)c2C)cc(C(C)(C)C)c1
InChIInChI=1S/C23H29N5O3/c1-14-21(26-27-28(14)19-13-18(30-6)8-9-20(19)31-7)22(29)25-17-11-15(23(2,3)4)10-16(12-17)24-5/h8-13,24H,1-7H3,(H,25,29)
InChIKeyCEJCUDWNNDQGSJ-UHFFFAOYSA-N
XLogP4.18
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-5-(methylamino)phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide?
The IUPAC name of N-[3-tert-butyl-5-(methylamino)phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide (CID 169248314) is N-[3-tert-butyl-5-(methylamino)phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for N-[3-tert-butyl-5-(methylamino)phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for N-[3-tert-butyl-5-(methylamino)phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide is CNc1cc(NC(=O)c2nnn(-c3cc(OC)ccc3OC)c2C)cc(C(C)(C)C)c1.
What is the InChIKey of N-[3-tert-butyl-5-(methylamino)phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide?
The InChIKey is CEJCUDWNNDQGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3/c1-14-21(26-27-28(14)19-13-18(30-6)8-9-20(19)31-7)22(29)25-17-11-15(23(2,3)4)10-16(12-17)24-5/h8-13,24H,1-7H3,(H,25,29).
What are the key properties of N-[3-tert-butyl-5-(methylamino)phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide?
N-[3-tert-butyl-5-(methylamino)phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide has a molecular weight of 423.52 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-tert-butyl-5-(methylamino)phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 169248314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).