(1-methyltriazol-4-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C12H15N7O — CID 45497199

IUPAC(1-methyltriazol-4-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCn1cc(C(=O)N2CCN(c3ncccn3)CC2)nn1
InChIInChI=1S/C12H15N7O/c1-17-9-10(15-16-17)11(20)18-5-7-19(8-6-18)12-13-3-2-4-14-12/h2-4,9H,5-8H2,1H3
InChIKeyTWFHGMRWKYIGKX-UHFFFAOYSA-N
MW273.30 g/mol
LogP-0.43
Rot. Bonds2

About (1-methyltriazol-4-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

(1-methyltriazol-4-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 45497199) has the molecular formula C12H15N7O and a molecular weight of 273.30 g/mol. Its IUPAC name is (1-methyltriazol-4-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(1-methyltriazol-4-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID45497199
Molecular FormulaC12H15N7O
Molecular Weight273.30 g/mol
Exact Mass273.13
IUPAC Name(1-methyltriazol-4-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCn1cc(C(=O)N2CCN(c3ncccn3)CC2)nn1
InChIInChI=1S/C12H15N7O/c1-17-9-10(15-16-17)11(20)18-5-7-19(8-6-18)12-13-3-2-4-14-12/h2-4,9H,5-8H2,1H3
InChIKeyTWFHGMRWKYIGKX-UHFFFAOYSA-N
XLogP-0.43
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 5-0.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1-methyltriazol-4-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of (1-methyltriazol-4-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 45497199) is (1-methyltriazol-4-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (1-methyltriazol-4-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for (1-methyltriazol-4-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is Cn1cc(C(=O)N2CCN(c3ncccn3)CC2)nn1.
What is the InChIKey of (1-methyltriazol-4-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is TWFHGMRWKYIGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N7O/c1-17-9-10(15-16-17)11(20)18-5-7-19(8-6-18)12-13-3-2-4-14-12/h2-4,9H,5-8H2,1H3.
What are the key properties of (1-methyltriazol-4-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
(1-methyltriazol-4-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 273.30 g/mol, XLogP of -0.43, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyltriazol-4-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 45497199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).