5-(4-chloro-2-methoxyphenyl)-N-(2,4-dimethylpentan-3-yl)-1-methyl-N-propyl-1,2,4-triazol-3-amine

C20H31ClN4O — CID 11440355

IUPAC5-(4-chloro-2-methoxyphenyl)-N-(2,4-dimethylpentan-3-yl)-1-methyl-N-propyl-1,2,4-triazol-3-amine
SMILESCCCN(c1nc(-c2ccc(Cl)cc2OC)n(C)n1)C(C(C)C)C(C)C
InChIInChI=1S/C20H31ClN4O/c1-8-11-25(18(13(2)3)14(4)5)20-22-19(24(6)23-20)16-10-9-15(21)12-17(16)26-7/h9-10,12-14,18H,8,11H2,1-7H3
InChIKeyPJFZEWYWLVQUCG-UHFFFAOYSA-N
MW378.95 g/mol
LogP5.04
Rot. Bonds8

About 5-(4-chloro-2-methoxyphenyl)-N-(2,4-dimethylpentan-3-yl)-1-methyl-N-propyl-1,2,4-triazol-3-amine

5-(4-chloro-2-methoxyphenyl)-N-(2,4-dimethylpentan-3-yl)-1-methyl-N-propyl-1,2,4-triazol-3-amine (PubChem CID 11440355) has the molecular formula C20H31ClN4O and a molecular weight of 378.95 g/mol. Its IUPAC name is 5-(4-chloro-2-methoxyphenyl)-N-(2,4-dimethylpentan-3-yl)-1-methyl-N-propyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(4-chloro-2-methoxyphenyl)-N-(2,4-dimethylpentan-3-yl)-1-methyl-N-propyl-1,2,4-triazol-3-amine
PubChem CID11440355
Molecular FormulaC20H31ClN4O
Molecular Weight378.95 g/mol
Exact Mass378.22
IUPAC Name5-(4-chloro-2-methoxyphenyl)-N-(2,4-dimethylpentan-3-yl)-1-methyl-N-propyl-1,2,4-triazol-3-amine
SMILESCCCN(c1nc(-c2ccc(Cl)cc2OC)n(C)n1)C(C(C)C)C(C)C
InChIInChI=1S/C20H31ClN4O/c1-8-11-25(18(13(2)3)14(4)5)20-22-19(24(6)23-20)16-10-9-15(21)12-17(16)26-7/h9-10,12-14,18H,8,11H2,1-7H3
InChIKeyPJFZEWYWLVQUCG-UHFFFAOYSA-N
XLogP5.04
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.95
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1-(4-chlorophenyl)cyclobutyl)-4-methyl-5-(2-(trifluoromethoxy)phenyl)-4H-1,2,4-triazole
CID 10250842
3-(1-(4-chlorophenyl)cyclobutyl)-5-(2-methoxyphenyl)-4-methyl-4H-1,2,4-triazole
CID 10473292
3-(2,3-Dichlorophenyl)-4-[(2-methoxyphenyl)methyl]-1,2,4-triazole
CID 16678386
9-Chloro-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydro-[1,2,4]triazolo[1,5-d][1,4]benzoxazepine
CID 58204526
2,5-Bis(4-chlorophenyl)-7-(2-methoxyphenyl)-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 3810990
5-(4-chloro-2-methoxyphenyl)-1-methyl-N-[(1S)-1-phenylpentyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride
CID 11178740
(S)-[5-(4-Chloro-2-methoxy-phenyl)-1-methyl-1H-[1,2,4]triazol-3-yl]-(1-phenyl-butyl)-propyl-amine; hydrochloride
CID 11212115
[5-(4-Chloro-2-methoxy-phenyl)-1-methyl-1H-[1,2,4]triazol-3-yl]-(1-phenyl-butyl)-propyl-amine
CID 11305354
5-(4-chloro-2-methoxyphenyl)-N-[(1S)-1-(4-fluorophenyl)pentyl]-1-methyl-N-propyl-1,2,4-triazol-3-amine;hydrochloride
CID 11306178
5-(4-chloro-2-methoxyphenyl)-1-methyl-N-[(1S)-1-phenylbutyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride
CID 11328374
(S)-[5-(4-Chloro-2-methoxy-phenyl)-1-methyl-1H-[1,2,4]triazol-3-yl]-(1-phenyl-pentyl)-propyl-amine; hydrochloride
CID 11339333
5-(4-chloro-2-methoxyphenyl)-N-[(1R)-1-(4-fluorophenyl)pentyl]-1-methyl-N-propyl-1,2,4-triazol-3-amine;hydrochloride
CID 11340607

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-2-methoxyphenyl)-N-(2,4-dimethylpentan-3-yl)-1-methyl-N-propyl-1,2,4-triazol-3-amine?
The IUPAC name of 5-(4-chloro-2-methoxyphenyl)-N-(2,4-dimethylpentan-3-yl)-1-methyl-N-propyl-1,2,4-triazol-3-amine (CID 11440355) is 5-(4-chloro-2-methoxyphenyl)-N-(2,4-dimethylpentan-3-yl)-1-methyl-N-propyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(4-chloro-2-methoxyphenyl)-N-(2,4-dimethylpentan-3-yl)-1-methyl-N-propyl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(4-chloro-2-methoxyphenyl)-N-(2,4-dimethylpentan-3-yl)-1-methyl-N-propyl-1,2,4-triazol-3-amine is CCCN(c1nc(-c2ccc(Cl)cc2OC)n(C)n1)C(C(C)C)C(C)C.
What is the InChIKey of 5-(4-chloro-2-methoxyphenyl)-N-(2,4-dimethylpentan-3-yl)-1-methyl-N-propyl-1,2,4-triazol-3-amine?
The InChIKey is PJFZEWYWLVQUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31ClN4O/c1-8-11-25(18(13(2)3)14(4)5)20-22-19(24(6)23-20)16-10-9-15(21)12-17(16)26-7/h9-10,12-14,18H,8,11H2,1-7H3.
What are the key properties of 5-(4-chloro-2-methoxyphenyl)-N-(2,4-dimethylpentan-3-yl)-1-methyl-N-propyl-1,2,4-triazol-3-amine?
5-(4-chloro-2-methoxyphenyl)-N-(2,4-dimethylpentan-3-yl)-1-methyl-N-propyl-1,2,4-triazol-3-amine has a molecular weight of 378.95 g/mol, XLogP of 5.04, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-2-methoxyphenyl)-N-(2,4-dimethylpentan-3-yl)-1-methyl-N-propyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 11440355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).