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

C14H20N6 — CID 13267633

IUPAC3-[4-(2-phenylethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-amine
SMILESNc1nc(N2CCN(CCc3ccccc3)CC2)n[nH]1
InChIInChI=1S/C14H20N6/c15-13-16-14(18-17-13)20-10-8-19(9-11-20)7-6-12-4-2-1-3-5-12/h1-5H,6-11H2,(H3,15,16,17,18)
InChIKeyIHRSKYQIDBNEQY-UHFFFAOYSA-N
MW272.36 g/mol
LogP0.75
Rot. Bonds4

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

3-[4-(2-phenylethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-amine (PubChem CID 13267633) has the molecular formula C14H20N6 and a molecular weight of 272.36 g/mol. Its IUPAC name is 3-[4-(2-phenylethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[4-(2-phenylethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-amine
PubChem CID13267633
Molecular FormulaC14H20N6
Molecular Weight272.36 g/mol
Exact Mass272.17
IUPAC Name3-[4-(2-phenylethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-amine
SMILESNc1nc(N2CCN(CCc3ccccc3)CC2)n[nH]1
InChIInChI=1S/C14H20N6/c15-13-16-14(18-17-13)20-10-8-19(9-11-20)7-6-12-4-2-1-3-5-12/h1-5H,6-11H2,(H3,15,16,17,18)
InChIKeyIHRSKYQIDBNEQY-UHFFFAOYSA-N
XLogP0.75
TPSA74.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.36
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-azanyl-1~{H}-1,2,4-triazol-5-yl)-~{N}-[2-(4-bromophenyl)ethyl]-~{N}-methyl-piperidin-4-amine
CID 118165313
1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-bromophenyl)ethyl]-N-ethylpiperidin-4-amine
CID 118165200
1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-ethylpiperidin-4-amine
CID 118165257
1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-cyclopropylphenyl)ethyl]-N-methylpiperidin-4-amine
CID 118165260
1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-methylpiperidin-4-amine
CID 118165354
1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-ethylphenyl)ethyl]-N-methylpiperidin-4-amine
CID 118165413
1-(5-amino-1H-1,2,4-triazol-3-yl)-N-methyl-N-[2-(4-methylphenyl)ethyl]piperidin-4-amine
CID 118165472
1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-propan-2-ylpiperidin-4-amine
CID 118165621
US10208020, Example 28
CID 126642045
US10208020, Example 27
CID 126642144
5-(4-benzylpiperazino)-1H-1,2,4-triazol-3-ylamine
CID 1485849
5-[4-(Diphenylmethyl)-1-piperazinyl]-1H-1,2,4-triazol-3-amine
CID 1485885

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-phenylethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[4-(2-phenylethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-amine (CID 13267633) is 3-[4-(2-phenylethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-[4-(2-phenylethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[4-(2-phenylethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-amine is Nc1nc(N2CCN(CCc3ccccc3)CC2)n[nH]1.
What is the InChIKey of 3-[4-(2-phenylethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-amine?
The InChIKey is IHRSKYQIDBNEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6/c15-13-16-14(18-17-13)20-10-8-19(9-11-20)7-6-12-4-2-1-3-5-12/h1-5H,6-11H2,(H3,15,16,17,18).
What are the key properties of 3-[4-(2-phenylethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-amine?
3-[4-(2-phenylethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-amine has a molecular weight of 272.36 g/mol, XLogP of 0.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-phenylethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 13267633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).