(3-amino-1H-1,2,4-triazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

C14H18N6O2 — CID 110856445

IUPAC(3-amino-1H-1,2,4-triazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)c3nc(N)n[nH]3)CC2)cc1
InChIInChI=1S/C14H18N6O2/c1-22-11-4-2-10(3-5-11)19-6-8-20(9-7-19)13(21)12-16-14(15)18-17-12/h2-5H,6-9H2,1H3,(H3,15,16,17,18)
InChIKeyMYLXWJGFQCTLGX-UHFFFAOYSA-N
MW302.34 g/mol
LogP0.36
Rot. Bonds3

About (3-amino-1H-1,2,4-triazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

(3-amino-1H-1,2,4-triazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 110856445) has the molecular formula C14H18N6O2 and a molecular weight of 302.34 g/mol. Its IUPAC name is (3-amino-1H-1,2,4-triazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-amino-1H-1,2,4-triazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID110856445
Molecular FormulaC14H18N6O2
Molecular Weight302.34 g/mol
Exact Mass302.15
IUPAC Name(3-amino-1H-1,2,4-triazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)c3nc(N)n[nH]3)CC2)cc1
InChIInChI=1S/C14H18N6O2/c1-22-11-4-2-10(3-5-11)19-6-8-20(9-7-19)13(21)12-16-14(15)18-17-12/h2-5H,6-9H2,1H3,(H3,15,16,17,18)
InChIKeyMYLXWJGFQCTLGX-UHFFFAOYSA-N
XLogP0.36
TPSA100.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(3-amino-1H-1,2,4-triazol-5-yl)-(4-phenylpiperazin-1-yl)methanone
CID 62808586
[4-(4-methoxyphenyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 1244092
(3-chlorothiophen-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 110856426
(3-amino-1H-1,2,4-triazol-5-yl)-(azocan-1-yl)methanone
CID 62807162
[4-(4-methoxyphenyl)piperazin-1-yl]-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone
CID 51046465
[4-(4-methoxyphenyl)piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 51211150
[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 42759712
(2,6-dimethoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 113077374
2-methoxy-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 60637810
2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1H-pyridin-4-one
CID 110856456
(3,6-dichloro-2-pyridinyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 51148520
[4-(4-methoxyphenyl)piperazin-1-yl]-(6-methylpyridazin-3-yl)methanone
CID 110705277

Frequently Asked Questions

What is the IUPAC name of (3-amino-1H-1,2,4-triazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of (3-amino-1H-1,2,4-triazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (CID 110856445) is (3-amino-1H-1,2,4-triazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-amino-1H-1,2,4-triazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for (3-amino-1H-1,2,4-triazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is COc1ccc(N2CCN(C(=O)c3nc(N)n[nH]3)CC2)cc1.
What is the InChIKey of (3-amino-1H-1,2,4-triazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is MYLXWJGFQCTLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O2/c1-22-11-4-2-10(3-5-11)19-6-8-20(9-7-19)13(21)12-16-14(15)18-17-12/h2-5H,6-9H2,1H3,(H3,15,16,17,18).
What are the key properties of (3-amino-1H-1,2,4-triazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
(3-amino-1H-1,2,4-triazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 302.34 g/mol, XLogP of 0.36, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-1H-1,2,4-triazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 110856445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).