N-(4-tert-butylphenyl)-1-(5-chloro-2-methoxyphenyl)-N,5-dimethyltriazol-4-amine

C21H25ClN4O — CID 130471960

IUPACN-(4-tert-butylphenyl)-1-(5-chloro-2-methoxyphenyl)-N,5-dimethyltriazol-4-amine
SMILESCOc1ccc(Cl)cc1-n1nnc(N(C)c2ccc(C(C)(C)C)cc2)c1C
InChIInChI=1S/C21H25ClN4O/c1-14-20(25(5)17-10-7-15(8-11-17)21(2,3)4)23-24-26(14)18-13-16(22)9-12-19(18)27-6/h7-13H,1-6H3
InChIKeyMDQRGYOEZVWITJ-UHFFFAOYSA-N
MW384.91 g/mol
LogP5.30
Rot. Bonds4

About N-(4-tert-butylphenyl)-1-(5-chloro-2-methoxyphenyl)-N,5-dimethyltriazol-4-amine

N-(4-tert-butylphenyl)-1-(5-chloro-2-methoxyphenyl)-N,5-dimethyltriazol-4-amine (PubChem CID 130471960) has the molecular formula C21H25ClN4O and a molecular weight of 384.91 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-1-(5-chloro-2-methoxyphenyl)-N,5-dimethyltriazol-4-amine.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-1-(5-chloro-2-methoxyphenyl)-N,5-dimethyltriazol-4-amine
PubChem CID130471960
Molecular FormulaC21H25ClN4O
Molecular Weight384.91 g/mol
Exact Mass384.17
IUPAC NameN-(4-tert-butylphenyl)-1-(5-chloro-2-methoxyphenyl)-N,5-dimethyltriazol-4-amine
SMILESCOc1ccc(Cl)cc1-n1nnc(N(C)c2ccc(C(C)(C)C)cc2)c1C
InChIInChI=1S/C21H25ClN4O/c1-14-20(25(5)17-10-7-15(8-11-17)21(2,3)4)23-24-26(14)18-13-16(22)9-12-19(18)27-6/h7-13H,1-6H3
InChIKeyMDQRGYOEZVWITJ-UHFFFAOYSA-N
XLogP5.30
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.91
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-chloro-2-methoxyphenyl)-N-[2-(dimethylamino)ethyl]-5-methyltriazole-4-carboxamide
CID 46857997
N-(4-tert-butylphenyl)-1-(2-methoxy-5-methylphenyl)-5-methyltriazol-4-amine
CID 130471929
1-(5-tert-butyl-2-methoxyphenyl)-5-methyltetrazole
CID 90209171
4-(4-tert-butylphenyl)sulfonyl-1-(5-fluoro-2-methoxyphenyl)-5-methyltriazole
CID 164621034
[1-(5-chloro-2-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]methanol
CID 39365870
1-(5-chloro-2-methoxyphenyl)-N-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide
CID 46857970
4-tert-butyl-N-[1-(2,5-dimethoxyphenyl)-5-methyltriazol-4-yl]benzenesulfonamide
CID 169248063
(4-methoxyphenyl)methyl N-[1-(5-chloro-2-methoxyphenyl)-5-methyltriazol-4-yl]carbamate
CID 130472192
3-(5-chloro-2-methoxyphenyl)furo[3,4-d]triazole-4,6-dione
CID 82369550
1-(5-chloro-2-methoxyphenyl)-4-(chloromethyl)-5-methylpyrazole
CID 82528095
1-(5-chloro-2-methoxyphenyl)-N-cycloheptyl-5-methyltriazole-4-carboxamide
CID 46857957
4-(4-tert-butyl-2-methylphenyl)sulfonyl-1-(2,5-dimethoxyphenyl)-5-methyltriazole
CID 160604411

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-1-(5-chloro-2-methoxyphenyl)-N,5-dimethyltriazol-4-amine?
The IUPAC name of N-(4-tert-butylphenyl)-1-(5-chloro-2-methoxyphenyl)-N,5-dimethyltriazol-4-amine (CID 130471960) is N-(4-tert-butylphenyl)-1-(5-chloro-2-methoxyphenyl)-N,5-dimethyltriazol-4-amine.
What is the SMILES notation for N-(4-tert-butylphenyl)-1-(5-chloro-2-methoxyphenyl)-N,5-dimethyltriazol-4-amine?
The canonical SMILES for N-(4-tert-butylphenyl)-1-(5-chloro-2-methoxyphenyl)-N,5-dimethyltriazol-4-amine is COc1ccc(Cl)cc1-n1nnc(N(C)c2ccc(C(C)(C)C)cc2)c1C.
What is the InChIKey of N-(4-tert-butylphenyl)-1-(5-chloro-2-methoxyphenyl)-N,5-dimethyltriazol-4-amine?
The InChIKey is MDQRGYOEZVWITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O/c1-14-20(25(5)17-10-7-15(8-11-17)21(2,3)4)23-24-26(14)18-13-16(22)9-12-19(18)27-6/h7-13H,1-6H3.
What are the key properties of N-(4-tert-butylphenyl)-1-(5-chloro-2-methoxyphenyl)-N,5-dimethyltriazol-4-amine?
N-(4-tert-butylphenyl)-1-(5-chloro-2-methoxyphenyl)-N,5-dimethyltriazol-4-amine has a molecular weight of 384.91 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-1-(5-chloro-2-methoxyphenyl)-N,5-dimethyltriazol-4-amine is sourced from PubChem (CID 130471960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).