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

C20H31ClN4O — CID 11383383

IUPAC5-(4-chloro-2-methoxyphenyl)-N-heptan-3-yl-1-methyl-N-propyl-1,2,4-triazol-3-amine
SMILESCCCCC(CC)N(CCC)c1nc(-c2ccc(Cl)cc2OC)n(C)n1
InChIInChI=1S/C20H31ClN4O/c1-6-9-10-16(8-3)25(13-7-2)20-22-19(24(4)23-20)17-12-11-15(21)14-18(17)26-5/h11-12,14,16H,6-10,13H2,1-5H3
InChIKeyPEYQBGMRFZUJPH-UHFFFAOYSA-N
MW378.95 g/mol
LogP5.33
Rot. Bonds10

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

5-(4-chloro-2-methoxyphenyl)-N-heptan-3-yl-1-methyl-N-propyl-1,2,4-triazol-3-amine (PubChem CID 11383383) has the molecular formula C20H31ClN4O and a molecular weight of 378.95 g/mol. Its IUPAC name is 5-(4-chloro-2-methoxyphenyl)-N-heptan-3-yl-1-methyl-N-propyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(4-chloro-2-methoxyphenyl)-N-heptan-3-yl-1-methyl-N-propyl-1,2,4-triazol-3-amine
PubChem CID11383383
Molecular FormulaC20H31ClN4O
Molecular Weight378.95 g/mol
Exact Mass378.22
IUPAC Name5-(4-chloro-2-methoxyphenyl)-N-heptan-3-yl-1-methyl-N-propyl-1,2,4-triazol-3-amine
SMILESCCCCC(CC)N(CCC)c1nc(-c2ccc(Cl)cc2OC)n(C)n1
InChIInChI=1S/C20H31ClN4O/c1-6-9-10-16(8-3)25(13-7-2)20-22-19(24(4)23-20)17-12-11-15(21)14-18(17)26-5/h11-12,14,16H,6-10,13H2,1-5H3
InChIKeyPEYQBGMRFZUJPH-UHFFFAOYSA-N
XLogP5.33
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.95
LogP ≤ 55.33
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)-N-heptan-3-yl-1-methyl-N-propyl-1,2,4-triazol-3-amine?
The IUPAC name of 5-(4-chloro-2-methoxyphenyl)-N-heptan-3-yl-1-methyl-N-propyl-1,2,4-triazol-3-amine (CID 11383383) is 5-(4-chloro-2-methoxyphenyl)-N-heptan-3-yl-1-methyl-N-propyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(4-chloro-2-methoxyphenyl)-N-heptan-3-yl-1-methyl-N-propyl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(4-chloro-2-methoxyphenyl)-N-heptan-3-yl-1-methyl-N-propyl-1,2,4-triazol-3-amine is CCCCC(CC)N(CCC)c1nc(-c2ccc(Cl)cc2OC)n(C)n1.
What is the InChIKey of 5-(4-chloro-2-methoxyphenyl)-N-heptan-3-yl-1-methyl-N-propyl-1,2,4-triazol-3-amine?
The InChIKey is PEYQBGMRFZUJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31ClN4O/c1-6-9-10-16(8-3)25(13-7-2)20-22-19(24(4)23-20)17-12-11-15(21)14-18(17)26-5/h11-12,14,16H,6-10,13H2,1-5H3.
What are the key properties of 5-(4-chloro-2-methoxyphenyl)-N-heptan-3-yl-1-methyl-N-propyl-1,2,4-triazol-3-amine?
5-(4-chloro-2-methoxyphenyl)-N-heptan-3-yl-1-methyl-N-propyl-1,2,4-triazol-3-amine has a molecular weight of 378.95 g/mol, XLogP of 5.33, 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)-N-heptan-3-yl-1-methyl-N-propyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 11383383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).