N-(5-tert-butyl-2-pentan-2-yloxyphenyl)-1-(2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide

C27H36N4O3 — CID 169247991

IUPACN-(5-tert-butyl-2-pentan-2-yloxyphenyl)-1-(2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide
SMILESCCCC(C)Oc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2cc(C)ccc2OC)c1C
InChIInChI=1S/C27H36N4O3/c1-9-10-18(3)34-23-14-12-20(27(5,6)7)16-21(23)28-26(32)25-19(4)31(30-29-25)22-15-17(2)11-13-24(22)33-8/h11-16,18H,9-10H2,1-8H3,(H,28,32)
InChIKeyUOXKTTLWMUQDFC-UHFFFAOYSA-N
MW464.61 g/mol
LogP6.01
Rot. Bonds8

About N-(5-tert-butyl-2-pentan-2-yloxyphenyl)-1-(2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide

N-(5-tert-butyl-2-pentan-2-yloxyphenyl)-1-(2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide (PubChem CID 169247991) has the molecular formula C27H36N4O3 and a molecular weight of 464.61 g/mol. Its IUPAC name is N-(5-tert-butyl-2-pentan-2-yloxyphenyl)-1-(2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-(5-tert-butyl-2-pentan-2-yloxyphenyl)-1-(2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide
PubChem CID169247991
Molecular FormulaC27H36N4O3
Molecular Weight464.61 g/mol
Exact Mass464.28
IUPAC NameN-(5-tert-butyl-2-pentan-2-yloxyphenyl)-1-(2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide
SMILESCCCC(C)Oc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2cc(C)ccc2OC)c1C
InChIInChI=1S/C27H36N4O3/c1-9-10-18(3)34-23-14-12-20(27(5,6)7)16-21(23)28-26(32)25-19(4)31(30-29-25)22-15-17(2)11-13-24(22)33-8/h11-16,18H,9-10H2,1-8H3,(H,28,32)
InChIKeyUOXKTTLWMUQDFC-UHFFFAOYSA-N
XLogP6.01
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.61
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-2-pentan-2-yloxyphenyl)-1-(2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide?
The IUPAC name of N-(5-tert-butyl-2-pentan-2-yloxyphenyl)-1-(2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide (CID 169247991) is N-(5-tert-butyl-2-pentan-2-yloxyphenyl)-1-(2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for N-(5-tert-butyl-2-pentan-2-yloxyphenyl)-1-(2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for N-(5-tert-butyl-2-pentan-2-yloxyphenyl)-1-(2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide is CCCC(C)Oc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2cc(C)ccc2OC)c1C.
What is the InChIKey of N-(5-tert-butyl-2-pentan-2-yloxyphenyl)-1-(2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide?
The InChIKey is UOXKTTLWMUQDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O3/c1-9-10-18(3)34-23-14-12-20(27(5,6)7)16-21(23)28-26(32)25-19(4)31(30-29-25)22-15-17(2)11-13-24(22)33-8/h11-16,18H,9-10H2,1-8H3,(H,28,32).
What are the key properties of N-(5-tert-butyl-2-pentan-2-yloxyphenyl)-1-(2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide?
N-(5-tert-butyl-2-pentan-2-yloxyphenyl)-1-(2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide has a molecular weight of 464.61 g/mol, XLogP of 6.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-2-pentan-2-yloxyphenyl)-1-(2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 169247991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).