(3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]methanone

C14H22N6O2 — CID 131933663

IUPAC(3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]methanone
SMILESCC(C)C1=NOC(C(=O)N2CCN(Cc3ncn[nH]3)CC2)C1
InChIInChI=1S/C14H22N6O2/c1-10(2)11-7-12(22-18-11)14(21)20-5-3-19(4-6-20)8-13-15-9-16-17-13/h9-10,12H,3-8H2,1-2H3,(H,15,16,17)
InChIKeyGHHLNNVGZZSPRL-UHFFFAOYSA-N
MW306.37 g/mol
LogP0.25
Rot. Bonds4

About (3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]methanone

(3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]methanone (PubChem CID 131933663) has the molecular formula C14H22N6O2 and a molecular weight of 306.37 g/mol. Its IUPAC name is (3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]methanone
PubChem CID131933663
Molecular FormulaC14H22N6O2
Molecular Weight306.37 g/mol
Exact Mass306.18
IUPAC Name(3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]methanone
SMILESCC(C)C1=NOC(C(=O)N2CCN(Cc3ncn[nH]3)CC2)C1
InChIInChI=1S/C14H22N6O2/c1-10(2)11-7-12(22-18-11)14(21)20-5-3-19(4-6-20)8-13-15-9-16-17-13/h9-10,12H,3-8H2,1-2H3,(H,15,16,17)
InChIKeyGHHLNNVGZZSPRL-UHFFFAOYSA-N
XLogP0.25
TPSA86.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of (3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]methanone (CID 131933663) is (3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for (3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]methanone is CC(C)C1=NOC(C(=O)N2CCN(Cc3ncn[nH]3)CC2)C1.
What is the InChIKey of (3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is GHHLNNVGZZSPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N6O2/c1-10(2)11-7-12(22-18-11)14(21)20-5-3-19(4-6-20)8-13-15-9-16-17-13/h9-10,12H,3-8H2,1-2H3,(H,15,16,17).
What are the key properties of (3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]methanone?
(3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 306.37 g/mol, XLogP of 0.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 131933663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).