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

C23H29ClN4O — CID 11212115

IUPAC5-(4-chloro-2-methoxyphenyl)-1-methyl-N-(1-phenylbutyl)-N-propyl-1,2,4-triazol-3-amine
SMILESCCCC(c1ccccc1)N(CCC)c1nc(-c2ccc(Cl)cc2OC)n(C)n1
InChIInChI=1S/C23H29ClN4O/c1-5-10-20(17-11-8-7-9-12-17)28(15-6-2)23-25-22(27(3)26-23)19-14-13-18(24)16-21(19)29-4/h7-9,11-14,16,20H,5-6,10,15H2,1-4H3
InChIKeyGUXOKTNDTLBAEY-UHFFFAOYSA-N
MW412.97 g/mol
LogP5.90
Rot. Bonds9

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

5-(4-chloro-2-methoxyphenyl)-1-methyl-N-(1-phenylbutyl)-N-propyl-1,2,4-triazol-3-amine (PubChem CID 11212115) has the molecular formula C23H29ClN4O and a molecular weight of 412.97 g/mol. Its IUPAC name is 5-(4-chloro-2-methoxyphenyl)-1-methyl-N-(1-phenylbutyl)-N-propyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(4-chloro-2-methoxyphenyl)-1-methyl-N-(1-phenylbutyl)-N-propyl-1,2,4-triazol-3-amine
PubChem CID11212115
Molecular FormulaC23H29ClN4O
Molecular Weight412.97 g/mol
Exact Mass412.20
IUPAC Name5-(4-chloro-2-methoxyphenyl)-1-methyl-N-(1-phenylbutyl)-N-propyl-1,2,4-triazol-3-amine
SMILESCCCC(c1ccccc1)N(CCC)c1nc(-c2ccc(Cl)cc2OC)n(C)n1
InChIInChI=1S/C23H29ClN4O/c1-5-10-20(17-11-8-7-9-12-17)28(15-6-2)23-25-22(27(3)26-23)19-14-13-18(24)16-21(19)29-4/h7-9,11-14,16,20H,5-6,10,15H2,1-4H3
InChIKeyGUXOKTNDTLBAEY-UHFFFAOYSA-N
XLogP5.90
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.97
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-methoxy-2-methylphenyl)-1-methyl-N-[(1R)-1-phenylpentyl]-N-propyl-1,2,4-triazol-3-amine
CID 11395654
5-(4-methoxy-2-methylphenyl)-1-methyl-N-[(1R)-1-phenylpentyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride
CID 70682930
1-(2-chloro-4-methoxy-5-methylphenyl)-5-cyclopropyl-N-[1-(4-methylphenyl)butyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride
CID 22649583
N-[(1S)-2-cyclopropyl-1-phenylethyl]-1-(2,4-dichlorophenyl)-5-methyl-N-propyl-1,2,4-triazol-3-amine
CID 10276671
4-(2,4-dichlorophenyl)-N-[2-(1-methoxyethoxy)-1-phenylethyl]-5-methyl-N-propyl-1,3-thiazol-2-amine
CID 18967784
5-(1-bromopropyl)-3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazole
CID 106818575
1-(2-chloro-4-methoxy-5-methylphenyl)-N-[(1S)-2-cyclopropyl-1-(4-fluorophenyl)ethyl]-5-methyl-N-propyl-1,2,4-triazol-3-amine
CID 10300217
(1S)-1-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 107145196
4-(4-chloro-2-methoxyphenyl)-5-methyl-N-[[2-(methylsulfanylmethyl)phenyl]methyl]-N-propyl-1,3-thiazol-2-amine
CID 67660692
2-(1-bromobutyl)-4-chloro-1-methoxybenzene
CID 104546547
4-(2,5-dimethyl-1,2,4-triazol-3-yl)-3-methoxyaniline
CID 82472146
[12-(4-chloro-2-methoxyphenyl)chrysen-6-yl]-diphenylborane
CID 140722144

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-2-methoxyphenyl)-1-methyl-N-(1-phenylbutyl)-N-propyl-1,2,4-triazol-3-amine?
The IUPAC name of 5-(4-chloro-2-methoxyphenyl)-1-methyl-N-(1-phenylbutyl)-N-propyl-1,2,4-triazol-3-amine (CID 11212115) is 5-(4-chloro-2-methoxyphenyl)-1-methyl-N-(1-phenylbutyl)-N-propyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(4-chloro-2-methoxyphenyl)-1-methyl-N-(1-phenylbutyl)-N-propyl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(4-chloro-2-methoxyphenyl)-1-methyl-N-(1-phenylbutyl)-N-propyl-1,2,4-triazol-3-amine is CCCC(c1ccccc1)N(CCC)c1nc(-c2ccc(Cl)cc2OC)n(C)n1.
What is the InChIKey of 5-(4-chloro-2-methoxyphenyl)-1-methyl-N-(1-phenylbutyl)-N-propyl-1,2,4-triazol-3-amine?
The InChIKey is GUXOKTNDTLBAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O/c1-5-10-20(17-11-8-7-9-12-17)28(15-6-2)23-25-22(27(3)26-23)19-14-13-18(24)16-21(19)29-4/h7-9,11-14,16,20H,5-6,10,15H2,1-4H3.
What are the key properties of 5-(4-chloro-2-methoxyphenyl)-1-methyl-N-(1-phenylbutyl)-N-propyl-1,2,4-triazol-3-amine?
5-(4-chloro-2-methoxyphenyl)-1-methyl-N-(1-phenylbutyl)-N-propyl-1,2,4-triazol-3-amine has a molecular weight of 412.97 g/mol, XLogP of 5.90, 9 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)-1-methyl-N-(1-phenylbutyl)-N-propyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 11212115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).