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

C24H31ClN4O2 — CID 11453549

IUPAC5-(2-chloro-4,5-dimethoxyphenyl)-1-methyl-N-(1-phenylbutyl)-N-propyl-1,2,4-triazol-3-amine
SMILESCCCC(c1ccccc1)N(CCC)c1nc(-c2cc(OC)c(OC)cc2Cl)n(C)n1
InChIInChI=1S/C24H31ClN4O2/c1-6-11-20(17-12-9-8-10-13-17)29(14-7-2)24-26-23(28(3)27-24)18-15-21(30-4)22(31-5)16-19(18)25/h8-10,12-13,15-16,20H,6-7,11,14H2,1-5H3
InChIKeyHKCQVNFUVMJATG-UHFFFAOYSA-N
MW442.99 g/mol
LogP5.91
Rot. Bonds10

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

5-(2-chloro-4,5-dimethoxyphenyl)-1-methyl-N-(1-phenylbutyl)-N-propyl-1,2,4-triazol-3-amine (PubChem CID 11453549) has the molecular formula C24H31ClN4O2 and a molecular weight of 442.99 g/mol. Its IUPAC name is 5-(2-chloro-4,5-dimethoxyphenyl)-1-methyl-N-(1-phenylbutyl)-N-propyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(2-chloro-4,5-dimethoxyphenyl)-1-methyl-N-(1-phenylbutyl)-N-propyl-1,2,4-triazol-3-amine
PubChem CID11453549
Molecular FormulaC24H31ClN4O2
Molecular Weight442.99 g/mol
Exact Mass442.21
IUPAC Name5-(2-chloro-4,5-dimethoxyphenyl)-1-methyl-N-(1-phenylbutyl)-N-propyl-1,2,4-triazol-3-amine
SMILESCCCC(c1ccccc1)N(CCC)c1nc(-c2cc(OC)c(OC)cc2Cl)n(C)n1
InChIInChI=1S/C24H31ClN4O2/c1-6-11-20(17-12-9-8-10-13-17)29(14-7-2)24-26-23(28(3)27-24)18-15-21(30-4)22(31-5)16-19(18)25/h8-10,12-13,15-16,20H,6-7,11,14H2,1-5H3
InChIKeyHKCQVNFUVMJATG-UHFFFAOYSA-N
XLogP5.91
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.99
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-4,5-dimethoxyphenyl)-1-methyl-N-(1-phenylbutyl)-N-propyl-1,2,4-triazol-3-amine?
The IUPAC name of 5-(2-chloro-4,5-dimethoxyphenyl)-1-methyl-N-(1-phenylbutyl)-N-propyl-1,2,4-triazol-3-amine (CID 11453549) is 5-(2-chloro-4,5-dimethoxyphenyl)-1-methyl-N-(1-phenylbutyl)-N-propyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(2-chloro-4,5-dimethoxyphenyl)-1-methyl-N-(1-phenylbutyl)-N-propyl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(2-chloro-4,5-dimethoxyphenyl)-1-methyl-N-(1-phenylbutyl)-N-propyl-1,2,4-triazol-3-amine is CCCC(c1ccccc1)N(CCC)c1nc(-c2cc(OC)c(OC)cc2Cl)n(C)n1.
What is the InChIKey of 5-(2-chloro-4,5-dimethoxyphenyl)-1-methyl-N-(1-phenylbutyl)-N-propyl-1,2,4-triazol-3-amine?
The InChIKey is HKCQVNFUVMJATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN4O2/c1-6-11-20(17-12-9-8-10-13-17)29(14-7-2)24-26-23(28(3)27-24)18-15-21(30-4)22(31-5)16-19(18)25/h8-10,12-13,15-16,20H,6-7,11,14H2,1-5H3.
What are the key properties of 5-(2-chloro-4,5-dimethoxyphenyl)-1-methyl-N-(1-phenylbutyl)-N-propyl-1,2,4-triazol-3-amine?
5-(2-chloro-4,5-dimethoxyphenyl)-1-methyl-N-(1-phenylbutyl)-N-propyl-1,2,4-triazol-3-amine has a molecular weight of 442.99 g/mol, XLogP of 5.91, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-4,5-dimethoxyphenyl)-1-methyl-N-(1-phenylbutyl)-N-propyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 11453549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).