1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-3-methylpiperidin-4-amine

C16H23ClN6 — CID 118165764

IUPAC1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-3-methylpiperidin-4-amine
SMILESCC1CN(c2n[nH]c(N)n2)CCC1NCCc1ccc(Cl)cc1
InChIInChI=1S/C16H23ClN6/c1-11-10-23(16-20-15(18)21-22-16)9-7-14(11)19-8-6-12-2-4-13(17)5-3-12/h2-5,11,14,19H,6-10H2,1H3,(H3,18,20,21,22)
InChIKeyUSRZWMXJBKLIPH-UHFFFAOYSA-N
MW334.86 g/mol
LogP2.09
Rot. Bonds5

About 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-3-methylpiperidin-4-amine

1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-3-methylpiperidin-4-amine (PubChem CID 118165764) has the molecular formula C16H23ClN6 and a molecular weight of 334.86 g/mol. Its IUPAC name is 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-3-methylpiperidin-4-amine.

Molecular Properties

Compound Name1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-3-methylpiperidin-4-amine
PubChem CID118165764
Molecular FormulaC16H23ClN6
Molecular Weight334.86 g/mol
Exact Mass334.17
IUPAC Name1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-3-methylpiperidin-4-amine
SMILESCC1CN(c2n[nH]c(N)n2)CCC1NCCc1ccc(Cl)cc1
InChIInChI=1S/C16H23ClN6/c1-11-10-23(16-20-15(18)21-22-16)9-7-14(11)19-8-6-12-2-4-13(17)5-3-12/h2-5,11,14,19H,6-10H2,1H3,(H3,18,20,21,22)
InChIKeyUSRZWMXJBKLIPH-UHFFFAOYSA-N
XLogP2.09
TPSA82.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.86
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-3-methylpiperidin-4-amine?
The IUPAC name of 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-3-methylpiperidin-4-amine (CID 118165764) is 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-3-methylpiperidin-4-amine.
What is the SMILES notation for 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-3-methylpiperidin-4-amine?
The canonical SMILES for 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-3-methylpiperidin-4-amine is CC1CN(c2n[nH]c(N)n2)CCC1NCCc1ccc(Cl)cc1.
What is the InChIKey of 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-3-methylpiperidin-4-amine?
The InChIKey is USRZWMXJBKLIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN6/c1-11-10-23(16-20-15(18)21-22-16)9-7-14(11)19-8-6-12-2-4-13(17)5-3-12/h2-5,11,14,19H,6-10H2,1H3,(H3,18,20,21,22).
What are the key properties of 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-3-methylpiperidin-4-amine?
1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-3-methylpiperidin-4-amine has a molecular weight of 334.86 g/mol, XLogP of 2.09, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-3-methylpiperidin-4-amine is sourced from PubChem (CID 118165764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).