(3-amino-1H-1,2,4-triazol-5-yl)-(4-phenylpiperazin-1-yl)methanone

C13H16N6O — CID 62808586

IUPAC(3-amino-1H-1,2,4-triazol-5-yl)-(4-phenylpiperazin-1-yl)methanone
SMILESNc1n[nH]c(C(=O)N2CCN(c3ccccc3)CC2)n1
InChIInChI=1S/C13H16N6O/c14-13-15-11(16-17-13)12(20)19-8-6-18(7-9-19)10-4-2-1-3-5-10/h1-5H,6-9H2,(H3,14,15,16,17)
InChIKeyWUADABCIPZNTKY-UHFFFAOYSA-N
MW272.31 g/mol
LogP0.35
Rot. Bonds2

About (3-amino-1H-1,2,4-triazol-5-yl)-(4-phenylpiperazin-1-yl)methanone

(3-amino-1H-1,2,4-triazol-5-yl)-(4-phenylpiperazin-1-yl)methanone (PubChem CID 62808586) has the molecular formula C13H16N6O and a molecular weight of 272.31 g/mol. Its IUPAC name is (3-amino-1H-1,2,4-triazol-5-yl)-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(3-amino-1H-1,2,4-triazol-5-yl)-(4-phenylpiperazin-1-yl)methanone
PubChem CID62808586
Molecular FormulaC13H16N6O
Molecular Weight272.31 g/mol
Exact Mass272.14
IUPAC Name(3-amino-1H-1,2,4-triazol-5-yl)-(4-phenylpiperazin-1-yl)methanone
SMILESNc1n[nH]c(C(=O)N2CCN(c3ccccc3)CC2)n1
InChIInChI=1S/C13H16N6O/c14-13-15-11(16-17-13)12(20)19-8-6-18(7-9-19)10-4-2-1-3-5-10/h1-5H,6-9H2,(H3,14,15,16,17)
InChIKeyWUADABCIPZNTKY-UHFFFAOYSA-N
XLogP0.35
TPSA91.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3-amino-1H-1,2,4-triazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 110856445
(3-amino-1H-1,2,4-triazol-5-yl)-(azocan-1-yl)methanone
CID 62807162
(3-amino-1H-1,2,4-triazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 62806978
2-[4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-1-yl]acetic acid
CID 62823045
(3-amino-1H-1,2,4-triazol-5-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 62794354
1H-indazol-3-yl-(4-phenylpiperazin-1-yl)methanone
CID 7595065
1-[4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 55114953
2-methyl-5-(4-phenylpiperazine-1-carbonyl)-4H-1,2,4-triazol-3-one
CID 136849778
(4-phenylpiperazin-1-yl)-(1H-pyrrol-2-yl)methanone
CID 51210665
(3-amino-1H-1,2,4-triazol-5-yl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 62792111
(5-methyl-1H-indazol-3-yl)-(4-phenylpiperazin-1-yl)methanone
CID 78859047
(5-tert-butyl-1H-pyrazol-3-yl)-(4-phenylpiperazin-1-yl)methanone
CID 110853153

Frequently Asked Questions

What is the IUPAC name of (3-amino-1H-1,2,4-triazol-5-yl)-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of (3-amino-1H-1,2,4-triazol-5-yl)-(4-phenylpiperazin-1-yl)methanone (CID 62808586) is (3-amino-1H-1,2,4-triazol-5-yl)-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for (3-amino-1H-1,2,4-triazol-5-yl)-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for (3-amino-1H-1,2,4-triazol-5-yl)-(4-phenylpiperazin-1-yl)methanone is Nc1n[nH]c(C(=O)N2CCN(c3ccccc3)CC2)n1.
What is the InChIKey of (3-amino-1H-1,2,4-triazol-5-yl)-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is WUADABCIPZNTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O/c14-13-15-11(16-17-13)12(20)19-8-6-18(7-9-19)10-4-2-1-3-5-10/h1-5H,6-9H2,(H3,14,15,16,17).
What are the key properties of (3-amino-1H-1,2,4-triazol-5-yl)-(4-phenylpiperazin-1-yl)methanone?
(3-amino-1H-1,2,4-triazol-5-yl)-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 272.31 g/mol, XLogP of 0.35, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-1H-1,2,4-triazol-5-yl)-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 62808586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).