(4-cyclopropyl-2-methylpiperazin-1-yl)-[3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazol-5-yl]methanone

C13H18N8O — CID 162634628

IUPAC(4-cyclopropyl-2-methylpiperazin-1-yl)-[3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazol-5-yl]methanone
SMILESCC1CN(C2CC2)CCN1C(=O)c1nc(-n2cnnc2)n[nH]1
InChIInChI=1S/C13H18N8O/c1-9-6-19(10-2-3-10)4-5-21(9)12(22)11-16-13(18-17-11)20-7-14-15-8-20/h7-10H,2-6H2,1H3,(H,16,17,18)
InChIKeyGWZUBTZCYDGXON-UHFFFAOYSA-N
MW302.34 g/mol
LogP-0.31
Rot. Bonds3

About (4-cyclopropyl-2-methylpiperazin-1-yl)-[3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazol-5-yl]methanone

(4-cyclopropyl-2-methylpiperazin-1-yl)-[3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazol-5-yl]methanone (PubChem CID 162634628) has the molecular formula C13H18N8O and a molecular weight of 302.34 g/mol. Its IUPAC name is (4-cyclopropyl-2-methylpiperazin-1-yl)-[3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazol-5-yl]methanone.

Molecular Properties

Compound Name(4-cyclopropyl-2-methylpiperazin-1-yl)-[3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazol-5-yl]methanone
PubChem CID162634628
Molecular FormulaC13H18N8O
Molecular Weight302.34 g/mol
Exact Mass302.16
IUPAC Name(4-cyclopropyl-2-methylpiperazin-1-yl)-[3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazol-5-yl]methanone
SMILESCC1CN(C2CC2)CCN1C(=O)c1nc(-n2cnnc2)n[nH]1
InChIInChI=1S/C13H18N8O/c1-9-6-19(10-2-3-10)4-5-21(9)12(22)11-16-13(18-17-11)20-7-14-15-8-20/h7-10H,2-6H2,1H3,(H,16,17,18)
InChIKeyGWZUBTZCYDGXON-UHFFFAOYSA-N
XLogP-0.31
TPSA95.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4-cyclopropyl-2-methylpiperazin-1-yl)-[3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazol-5-yl]methanone?
The IUPAC name of (4-cyclopropyl-2-methylpiperazin-1-yl)-[3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazol-5-yl]methanone (CID 162634628) is (4-cyclopropyl-2-methylpiperazin-1-yl)-[3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazol-5-yl]methanone.
What is the SMILES notation for (4-cyclopropyl-2-methylpiperazin-1-yl)-[3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazol-5-yl]methanone?
The canonical SMILES for (4-cyclopropyl-2-methylpiperazin-1-yl)-[3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazol-5-yl]methanone is CC1CN(C2CC2)CCN1C(=O)c1nc(-n2cnnc2)n[nH]1.
What is the InChIKey of (4-cyclopropyl-2-methylpiperazin-1-yl)-[3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazol-5-yl]methanone?
The InChIKey is GWZUBTZCYDGXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N8O/c1-9-6-19(10-2-3-10)4-5-21(9)12(22)11-16-13(18-17-11)20-7-14-15-8-20/h7-10H,2-6H2,1H3,(H,16,17,18).
What are the key properties of (4-cyclopropyl-2-methylpiperazin-1-yl)-[3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazol-5-yl]methanone?
(4-cyclopropyl-2-methylpiperazin-1-yl)-[3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazol-5-yl]methanone has a molecular weight of 302.34 g/mol, XLogP of -0.31, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclopropyl-2-methylpiperazin-1-yl)-[3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazol-5-yl]methanone is sourced from PubChem (CID 162634628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).