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

C14H18ClN5 — CID 102793818

IUPAC1-[5-[(2-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperidin-4-amine
SMILESNC1CCN(c2n[nH]c(Cc3ccccc3Cl)n2)CC1
InChIInChI=1S/C14H18ClN5/c15-12-4-2-1-3-10(12)9-13-17-14(19-18-13)20-7-5-11(16)6-8-20/h1-4,11H,5-9,16H2,(H,17,18,19)
InChIKeyKQMVRHHSIHTEQI-UHFFFAOYSA-N
MW291.79 g/mol
LogP1.98
Rot. Bonds3

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

1-[5-[(2-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperidin-4-amine (PubChem CID 102793818) has the molecular formula C14H18ClN5 and a molecular weight of 291.79 g/mol. Its IUPAC name is 1-[5-[(2-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperidin-4-amine.

Molecular Properties

Compound Name1-[5-[(2-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperidin-4-amine
PubChem CID102793818
Molecular FormulaC14H18ClN5
Molecular Weight291.79 g/mol
Exact Mass291.13
IUPAC Name1-[5-[(2-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperidin-4-amine
SMILESNC1CCN(c2n[nH]c(Cc3ccccc3Cl)n2)CC1
InChIInChI=1S/C14H18ClN5/c15-12-4-2-1-3-10(12)9-13-17-14(19-18-13)20-7-5-11(16)6-8-20/h1-4,11H,5-9,16H2,(H,17,18,19)
InChIKeyKQMVRHHSIHTEQI-UHFFFAOYSA-N
XLogP1.98
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.79
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperidin-4-amine?
The IUPAC name of 1-[5-[(2-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperidin-4-amine (CID 102793818) is 1-[5-[(2-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperidin-4-amine.
What is the SMILES notation for 1-[5-[(2-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperidin-4-amine?
The canonical SMILES for 1-[5-[(2-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperidin-4-amine is NC1CCN(c2n[nH]c(Cc3ccccc3Cl)n2)CC1.
What is the InChIKey of 1-[5-[(2-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperidin-4-amine?
The InChIKey is KQMVRHHSIHTEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN5/c15-12-4-2-1-3-10(12)9-13-17-14(19-18-13)20-7-5-11(16)6-8-20/h1-4,11H,5-9,16H2,(H,17,18,19).
What are the key properties of 1-[5-[(2-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperidin-4-amine?
1-[5-[(2-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperidin-4-amine has a molecular weight of 291.79 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperidin-4-amine is sourced from PubChem (CID 102793818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).