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

C22H27ClN4O — CID 11350066

IUPAC5-(4-chloro-2-methoxyphenyl)-1-methyl-N-(1-phenylpropyl)-N-propyl-1,2,4-triazol-3-amine
SMILESCCCN(c1nc(-c2ccc(Cl)cc2OC)n(C)n1)C(CC)c1ccccc1
InChIInChI=1S/C22H27ClN4O/c1-5-14-27(19(6-2)16-10-8-7-9-11-16)22-24-21(26(3)25-22)18-13-12-17(23)15-20(18)28-4/h7-13,15,19H,5-6,14H2,1-4H3
InChIKeyPHFCKPZJHCBXID-UHFFFAOYSA-N
MW398.94 g/mol
LogP5.51
Rot. Bonds8

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

5-(4-chloro-2-methoxyphenyl)-1-methyl-N-(1-phenylpropyl)-N-propyl-1,2,4-triazol-3-amine (PubChem CID 11350066) has the molecular formula C22H27ClN4O and a molecular weight of 398.94 g/mol. Its IUPAC name is 5-(4-chloro-2-methoxyphenyl)-1-methyl-N-(1-phenylpropyl)-N-propyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(4-chloro-2-methoxyphenyl)-1-methyl-N-(1-phenylpropyl)-N-propyl-1,2,4-triazol-3-amine
PubChem CID11350066
Molecular FormulaC22H27ClN4O
Molecular Weight398.94 g/mol
Exact Mass398.19
IUPAC Name5-(4-chloro-2-methoxyphenyl)-1-methyl-N-(1-phenylpropyl)-N-propyl-1,2,4-triazol-3-amine
SMILESCCCN(c1nc(-c2ccc(Cl)cc2OC)n(C)n1)C(CC)c1ccccc1
InChIInChI=1S/C22H27ClN4O/c1-5-14-27(19(6-2)16-10-8-7-9-11-16)22-24-21(26(3)25-22)18-13-12-17(23)15-20(18)28-4/h7-13,15,19H,5-6,14H2,1-4H3
InChIKeyPHFCKPZJHCBXID-UHFFFAOYSA-N
XLogP5.51
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.94
LogP ≤ 55.51
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-phenylpropyl)-N-propyl-1,2,4-triazol-3-amine?
The IUPAC name of 5-(4-chloro-2-methoxyphenyl)-1-methyl-N-(1-phenylpropyl)-N-propyl-1,2,4-triazol-3-amine (CID 11350066) is 5-(4-chloro-2-methoxyphenyl)-1-methyl-N-(1-phenylpropyl)-N-propyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(4-chloro-2-methoxyphenyl)-1-methyl-N-(1-phenylpropyl)-N-propyl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(4-chloro-2-methoxyphenyl)-1-methyl-N-(1-phenylpropyl)-N-propyl-1,2,4-triazol-3-amine is CCCN(c1nc(-c2ccc(Cl)cc2OC)n(C)n1)C(CC)c1ccccc1.
What is the InChIKey of 5-(4-chloro-2-methoxyphenyl)-1-methyl-N-(1-phenylpropyl)-N-propyl-1,2,4-triazol-3-amine?
The InChIKey is PHFCKPZJHCBXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O/c1-5-14-27(19(6-2)16-10-8-7-9-11-16)22-24-21(26(3)25-22)18-13-12-17(23)15-20(18)28-4/h7-13,15,19H,5-6,14H2,1-4H3.
What are the key properties of 5-(4-chloro-2-methoxyphenyl)-1-methyl-N-(1-phenylpropyl)-N-propyl-1,2,4-triazol-3-amine?
5-(4-chloro-2-methoxyphenyl)-1-methyl-N-(1-phenylpropyl)-N-propyl-1,2,4-triazol-3-amine has a molecular weight of 398.94 g/mol, XLogP of 5.51, 8 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-phenylpropyl)-N-propyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 11350066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).