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

C19H27ClN6 — CID 126641909

IUPAC3-[4-[(2R)-2-[(4-chlorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
SMILESNc1nc(N2CCC(N3CCCC[C@@H]3Cc3ccc(Cl)cc3)CC2)n[nH]1
InChIInChI=1S/C19H27ClN6/c20-15-6-4-14(5-7-15)13-17-3-1-2-10-26(17)16-8-11-25(12-9-16)19-22-18(21)23-24-19/h4-7,16-17H,1-3,8-13H2,(H3,21,22,23,24)/t17-/m1/s1
InChIKeyUQQKVCFHEQIIGA-QGZVFWFLSA-N
MW374.92 g/mol
LogP3.11
Rot. Bonds4

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

3-[4-[(2R)-2-[(4-chlorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine (PubChem CID 126641909) has the molecular formula C19H27ClN6 and a molecular weight of 374.92 g/mol. Its IUPAC name is 3-[4-[(2R)-2-[(4-chlorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[4-[(2R)-2-[(4-chlorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
PubChem CID126641909
Molecular FormulaC19H27ClN6
Molecular Weight374.92 g/mol
Exact Mass374.20
IUPAC Name3-[4-[(2R)-2-[(4-chlorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
SMILESNc1nc(N2CCC(N3CCCC[C@@H]3Cc3ccc(Cl)cc3)CC2)n[nH]1
InChIInChI=1S/C19H27ClN6/c20-15-6-4-14(5-7-15)13-17-3-1-2-10-26(17)16-8-11-25(12-9-16)19-22-18(21)23-24-19/h4-7,16-17H,1-3,8-13H2,(H3,21,22,23,24)/t17-/m1/s1
InChIKeyUQQKVCFHEQIIGA-QGZVFWFLSA-N
XLogP3.11
TPSA74.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.92
LogP ≤ 53.11
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-[(4-chlorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[4-[(2R)-2-[(4-chlorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine (CID 126641909) is 3-[4-[(2R)-2-[(4-chlorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-[4-[(2R)-2-[(4-chlorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[4-[(2R)-2-[(4-chlorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine is Nc1nc(N2CCC(N3CCCC[C@@H]3Cc3ccc(Cl)cc3)CC2)n[nH]1.
What is the InChIKey of 3-[4-[(2R)-2-[(4-chlorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine?
The InChIKey is UQQKVCFHEQIIGA-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H27ClN6/c20-15-6-4-14(5-7-15)13-17-3-1-2-10-26(17)16-8-11-25(12-9-16)19-22-18(21)23-24-19/h4-7,16-17H,1-3,8-13H2,(H3,21,22,23,24)/t17-/m1/s1.
What are the key properties of 3-[4-[(2R)-2-[(4-chlorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine?
3-[4-[(2R)-2-[(4-chlorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine has a molecular weight of 374.92 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2R)-2-[(4-chlorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 126641909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).