3-[4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine

C17H23ClN6 — CID 146252853

IUPAC3-[4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
SMILESNc1nc(N2CCC(N3CCC[C@@H]3c3cccc(Cl)c3)CC2)n[nH]1
InChIInChI=1S/C17H23ClN6/c18-13-4-1-3-12(11-13)15-5-2-8-24(15)14-6-9-23(10-7-14)17-20-16(19)21-22-17/h1,3-4,11,14-15H,2,5-10H2,(H3,19,20,21,22)/t15-/m1/s1
InChIKeyJKMBBWNJOLXAPR-OAHLLOKOSA-N
MW346.87 g/mol
LogP2.85
Rot. Bonds3

About 3-[4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine

3-[4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine (PubChem CID 146252853) has the molecular formula C17H23ClN6 and a molecular weight of 346.87 g/mol. Its IUPAC name is 3-[4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
PubChem CID146252853
Molecular FormulaC17H23ClN6
Molecular Weight346.87 g/mol
Exact Mass346.17
IUPAC Name3-[4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
SMILESNc1nc(N2CCC(N3CCC[C@@H]3c3cccc(Cl)c3)CC2)n[nH]1
InChIInChI=1S/C17H23ClN6/c18-13-4-1-3-12(11-13)15-5-2-8-24(15)14-6-9-23(10-7-14)17-20-16(19)21-22-17/h1,3-4,11,14-15H,2,5-10H2,(H3,19,20,21,22)/t15-/m1/s1
InChIKeyJKMBBWNJOLXAPR-OAHLLOKOSA-N
XLogP2.85
TPSA74.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.87
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine (CID 146252853) is 3-[4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-[4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine is Nc1nc(N2CCC(N3CCC[C@@H]3c3cccc(Cl)c3)CC2)n[nH]1.
What is the InChIKey of 3-[4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine?
The InChIKey is JKMBBWNJOLXAPR-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H23ClN6/c18-13-4-1-3-12(11-13)15-5-2-8-24(15)14-6-9-23(10-7-14)17-20-16(19)21-22-17/h1,3-4,11,14-15H,2,5-10H2,(H3,19,20,21,22)/t15-/m1/s1.
What are the key properties of 3-[4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine?
3-[4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine has a molecular weight of 346.87 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 146252853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).