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

C16H23ClN4O — CID 11438679

IUPAC5-(4-chloro-2-methoxyphenyl)-1-methyl-N,N-dipropyl-1,2,4-triazol-3-amine
SMILESCCCN(CCC)c1nc(-c2ccc(Cl)cc2OC)n(C)n1
InChIInChI=1S/C16H23ClN4O/c1-5-9-21(10-6-2)16-18-15(20(3)19-16)13-8-7-12(17)11-14(13)22-4/h7-8,11H,5-6,9-10H2,1-4H3
InChIKeyHISQHLVXTSTURT-UHFFFAOYSA-N
MW322.84 g/mol
LogP3.77
Rot. Bonds7

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

5-(4-chloro-2-methoxyphenyl)-1-methyl-N,N-dipropyl-1,2,4-triazol-3-amine (PubChem CID 11438679) has the molecular formula C16H23ClN4O and a molecular weight of 322.84 g/mol. Its IUPAC name is 5-(4-chloro-2-methoxyphenyl)-1-methyl-N,N-dipropyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(4-chloro-2-methoxyphenyl)-1-methyl-N,N-dipropyl-1,2,4-triazol-3-amine
PubChem CID11438679
Molecular FormulaC16H23ClN4O
Molecular Weight322.84 g/mol
Exact Mass322.16
IUPAC Name5-(4-chloro-2-methoxyphenyl)-1-methyl-N,N-dipropyl-1,2,4-triazol-3-amine
SMILESCCCN(CCC)c1nc(-c2ccc(Cl)cc2OC)n(C)n1
InChIInChI=1S/C16H23ClN4O/c1-5-9-21(10-6-2)16-18-15(20(3)19-16)13-8-7-12(17)11-14(13)22-4/h7-8,11H,5-6,9-10H2,1-4H3
InChIKeyHISQHLVXTSTURT-UHFFFAOYSA-N
XLogP3.77
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.84
LogP ≤ 53.77
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,N-dipropyl-1,2,4-triazol-3-amine?
The IUPAC name of 5-(4-chloro-2-methoxyphenyl)-1-methyl-N,N-dipropyl-1,2,4-triazol-3-amine (CID 11438679) is 5-(4-chloro-2-methoxyphenyl)-1-methyl-N,N-dipropyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(4-chloro-2-methoxyphenyl)-1-methyl-N,N-dipropyl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(4-chloro-2-methoxyphenyl)-1-methyl-N,N-dipropyl-1,2,4-triazol-3-amine is CCCN(CCC)c1nc(-c2ccc(Cl)cc2OC)n(C)n1.
What is the InChIKey of 5-(4-chloro-2-methoxyphenyl)-1-methyl-N,N-dipropyl-1,2,4-triazol-3-amine?
The InChIKey is HISQHLVXTSTURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN4O/c1-5-9-21(10-6-2)16-18-15(20(3)19-16)13-8-7-12(17)11-14(13)22-4/h7-8,11H,5-6,9-10H2,1-4H3.
What are the key properties of 5-(4-chloro-2-methoxyphenyl)-1-methyl-N,N-dipropyl-1,2,4-triazol-3-amine?
5-(4-chloro-2-methoxyphenyl)-1-methyl-N,N-dipropyl-1,2,4-triazol-3-amine has a molecular weight of 322.84 g/mol, XLogP of 3.77, 7 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,N-dipropyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 11438679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).