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

C24H31ClN4O — CID 11339333

IUPAC5-(4-chloro-2-methoxyphenyl)-1-methyl-N-(1-phenylpentyl)-N-propyl-1,2,4-triazol-3-amine
SMILESCCCCC(c1ccccc1)N(CCC)c1nc(-c2ccc(Cl)cc2OC)n(C)n1
InChIInChI=1S/C24H31ClN4O/c1-5-7-13-21(18-11-9-8-10-12-18)29(16-6-2)24-26-23(28(3)27-24)20-15-14-19(25)17-22(20)30-4/h8-12,14-15,17,21H,5-7,13,16H2,1-4H3
InChIKeyJAMCOMRRNHWERW-UHFFFAOYSA-N
MW426.99 g/mol
LogP6.29
Rot. Bonds10

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

5-(4-chloro-2-methoxyphenyl)-1-methyl-N-(1-phenylpentyl)-N-propyl-1,2,4-triazol-3-amine (PubChem CID 11339333) has the molecular formula C24H31ClN4O and a molecular weight of 426.99 g/mol. Its IUPAC name is 5-(4-chloro-2-methoxyphenyl)-1-methyl-N-(1-phenylpentyl)-N-propyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(4-chloro-2-methoxyphenyl)-1-methyl-N-(1-phenylpentyl)-N-propyl-1,2,4-triazol-3-amine
PubChem CID11339333
Molecular FormulaC24H31ClN4O
Molecular Weight426.99 g/mol
Exact Mass426.22
IUPAC Name5-(4-chloro-2-methoxyphenyl)-1-methyl-N-(1-phenylpentyl)-N-propyl-1,2,4-triazol-3-amine
SMILESCCCCC(c1ccccc1)N(CCC)c1nc(-c2ccc(Cl)cc2OC)n(C)n1
InChIInChI=1S/C24H31ClN4O/c1-5-7-13-21(18-11-9-8-10-12-18)29(16-6-2)24-26-23(28(3)27-24)20-15-14-19(25)17-22(20)30-4/h8-12,14-15,17,21H,5-7,13,16H2,1-4H3
InChIKeyJAMCOMRRNHWERW-UHFFFAOYSA-N
XLogP6.29
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.99
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-2-methoxyphenyl)-1-methyl-N-(1-phenylpentyl)-N-propyl-1,2,4-triazol-3-amine?
The IUPAC name of 5-(4-chloro-2-methoxyphenyl)-1-methyl-N-(1-phenylpentyl)-N-propyl-1,2,4-triazol-3-amine (CID 11339333) is 5-(4-chloro-2-methoxyphenyl)-1-methyl-N-(1-phenylpentyl)-N-propyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(4-chloro-2-methoxyphenyl)-1-methyl-N-(1-phenylpentyl)-N-propyl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(4-chloro-2-methoxyphenyl)-1-methyl-N-(1-phenylpentyl)-N-propyl-1,2,4-triazol-3-amine is CCCCC(c1ccccc1)N(CCC)c1nc(-c2ccc(Cl)cc2OC)n(C)n1.
What is the InChIKey of 5-(4-chloro-2-methoxyphenyl)-1-methyl-N-(1-phenylpentyl)-N-propyl-1,2,4-triazol-3-amine?
The InChIKey is JAMCOMRRNHWERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN4O/c1-5-7-13-21(18-11-9-8-10-12-18)29(16-6-2)24-26-23(28(3)27-24)20-15-14-19(25)17-22(20)30-4/h8-12,14-15,17,21H,5-7,13,16H2,1-4H3.
What are the key properties of 5-(4-chloro-2-methoxyphenyl)-1-methyl-N-(1-phenylpentyl)-N-propyl-1,2,4-triazol-3-amine?
5-(4-chloro-2-methoxyphenyl)-1-methyl-N-(1-phenylpentyl)-N-propyl-1,2,4-triazol-3-amine has a molecular weight of 426.99 g/mol, XLogP of 6.29, 10 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-phenylpentyl)-N-propyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 11339333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).