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

C19H21ClN6 — CID 14450388

IUPAC3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine
SMILESNc1nc(N2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)n[nH]1
InChIInChI=1S/C19H21ClN6/c20-16-8-6-15(7-9-16)17(14-4-2-1-3-5-14)25-10-12-26(13-11-25)19-22-18(21)23-24-19/h1-9,17H,10-13H2,(H3,21,22,23,24)
InChIKeyNEKSUNNGESTBDF-UHFFFAOYSA-N
MW368.87 g/mol
LogP2.95
Rot. Bonds4

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

3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine (PubChem CID 14450388) has the molecular formula C19H21ClN6 and a molecular weight of 368.87 g/mol. Its IUPAC name is 3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine
PubChem CID14450388
Molecular FormulaC19H21ClN6
Molecular Weight368.87 g/mol
Exact Mass368.15
IUPAC Name3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine
SMILESNc1nc(N2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)n[nH]1
InChIInChI=1S/C19H21ClN6/c20-16-8-6-15(7-9-16)17(14-4-2-1-3-5-14)25-10-12-26(13-11-25)19-22-18(21)23-24-19/h1-9,17H,10-13H2,(H3,21,22,23,24)
InChIKeyNEKSUNNGESTBDF-UHFFFAOYSA-N
XLogP2.95
TPSA74.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.87
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine (CID 14450388) is 3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine is Nc1nc(N2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)n[nH]1.
What is the InChIKey of 3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine?
The InChIKey is NEKSUNNGESTBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN6/c20-16-8-6-15(7-9-16)17(14-4-2-1-3-5-14)25-10-12-26(13-11-25)19-22-18(21)23-24-19/h1-9,17H,10-13H2,(H3,21,22,23,24).
What are the key properties of 3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine?
3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine has a molecular weight of 368.87 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 14450388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).