5-(4-methoxy-2-methylphenyl)-1-methyl-N-[(1R)-1-phenylpentyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride

C25H35ClN4O — CID 70682930

IUPAC5-(4-methoxy-2-methylphenyl)-1-methyl-N-[(1R)-1-phenylpentyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride
SMILESCCCC[C@H](c1ccccc1)N(CCC)c1nc(-c2ccc(OC)cc2C)n(C)n1.Cl
InChIInChI=1S/C25H34N4O.ClH/c1-6-8-14-23(20-12-10-9-11-13-20)29(17-7-2)25-26-24(28(4)27-25)22-16-15-21(30-5)18-19(22)3;/h9-13,15-16,18,23H,6-8,14,17H2,1-5H3;1H/t23-;/m1./s1
InChIKeyVMMXRHWPIRCZNY-GNAFDRTKSA-N
MW443.04 g/mol
LogP6.37
Rot. Bonds10

About 5-(4-methoxy-2-methylphenyl)-1-methyl-N-[(1R)-1-phenylpentyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride

5-(4-methoxy-2-methylphenyl)-1-methyl-N-[(1R)-1-phenylpentyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride (PubChem CID 70682930) has the molecular formula C25H35ClN4O and a molecular weight of 443.04 g/mol. Its IUPAC name is 5-(4-methoxy-2-methylphenyl)-1-methyl-N-[(1R)-1-phenylpentyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride.

Molecular Properties

Compound Name5-(4-methoxy-2-methylphenyl)-1-methyl-N-[(1R)-1-phenylpentyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride
PubChem CID70682930
Molecular FormulaC25H35ClN4O
Molecular Weight443.04 g/mol
Exact Mass442.25
IUPAC Name5-(4-methoxy-2-methylphenyl)-1-methyl-N-[(1R)-1-phenylpentyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride
SMILESCCCC[C@H](c1ccccc1)N(CCC)c1nc(-c2ccc(OC)cc2C)n(C)n1.Cl
InChIInChI=1S/C25H34N4O.ClH/c1-6-8-14-23(20-12-10-9-11-13-20)29(17-7-2)25-26-24(28(4)27-25)22-16-15-21(30-5)18-19(22)3;/h9-13,15-16,18,23H,6-8,14,17H2,1-5H3;1H/t23-;/m1./s1
InChIKeyVMMXRHWPIRCZNY-GNAFDRTKSA-N
XLogP6.37
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.04
LogP ≤ 56.37
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-chloro-2-methoxyphenyl)-1-methyl-N-(1-phenylbutyl)-N-propyl-1,2,4-triazol-3-amine
CID 11212115
4-(2-chloro-4-methoxyphenyl)-N-(2-methoxy-1-phenylethyl)-5-methyl-N-propyl-1,3-thiazol-2-amine
CID 18967770
N-phenoxy-1-phenyl-N-propylpentan-1-amine
CID 88834253
(1S)-1-(4-methoxy-2-methylphenyl)pentan-1-amine;hydrochloride
CID 171233420
(2R)-1-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]hexan-2-ol
CID 93222991
4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-N-[(1S)-1-phenylpentyl]-N-prop-2-ynyl-1,3-thiazol-2-amine
CID 87619591
N,N-diethyl-1-phenyltridecan-1-amine;hydrochloride
CID 173104613
2-[4-(2-ethylhexoxy)-2-methylphenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 58830701
4-methoxy-2-methyl-1-(2-methylphenyl)benzene
CID 12981832
8-(4-methoxy-2-methylphenyl)-2-methylsulfanyl-N,N-dipropylimidazo[1,2-b]pyridazin-3-amine
CID 10271375
1-(2-chloro-4-methoxyphenyl)-N-[(1S)-2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-5-methyl-N-propyl-1,2,4-triazol-3-amine
CID 10278233

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxy-2-methylphenyl)-1-methyl-N-[(1R)-1-phenylpentyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride?
The IUPAC name of 5-(4-methoxy-2-methylphenyl)-1-methyl-N-[(1R)-1-phenylpentyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride (CID 70682930) is 5-(4-methoxy-2-methylphenyl)-1-methyl-N-[(1R)-1-phenylpentyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride.
What is the SMILES notation for 5-(4-methoxy-2-methylphenyl)-1-methyl-N-[(1R)-1-phenylpentyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride?
The canonical SMILES for 5-(4-methoxy-2-methylphenyl)-1-methyl-N-[(1R)-1-phenylpentyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride is CCCC[C@H](c1ccccc1)N(CCC)c1nc(-c2ccc(OC)cc2C)n(C)n1.Cl.
What is the InChIKey of 5-(4-methoxy-2-methylphenyl)-1-methyl-N-[(1R)-1-phenylpentyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride?
The InChIKey is VMMXRHWPIRCZNY-GNAFDRTKSA-N. The full InChI is InChI=1S/C25H34N4O.ClH/c1-6-8-14-23(20-12-10-9-11-13-20)29(17-7-2)25-26-24(28(4)27-25)22-16-15-21(30-5)18-19(22)3;/h9-13,15-16,18,23H,6-8,14,17H2,1-5H3;1H/t23-;/m1./s1.
What are the key properties of 5-(4-methoxy-2-methylphenyl)-1-methyl-N-[(1R)-1-phenylpentyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride?
5-(4-methoxy-2-methylphenyl)-1-methyl-N-[(1R)-1-phenylpentyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride has a molecular weight of 443.04 g/mol, XLogP of 6.37, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxy-2-methylphenyl)-1-methyl-N-[(1R)-1-phenylpentyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride is sourced from PubChem (CID 70682930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).