(2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-[2-[3-(1,2,4-triazol-1-yl)propylamino]pyrimidin-4-yl]acetonitrile

C18H16N8O — CID 58940899

IUPAC(2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-[2-[3-(1,2,4-triazol-1-yl)propylamino]pyrimidin-4-yl]acetonitrile
SMILESN#C/C(=C1\Nc2ccccc2O1)c1ccnc(NCCCn2cncn2)n1
InChIInChI=1S/C18H16N8O/c19-10-13(17-24-15-4-1-2-5-16(15)27-17)14-6-8-22-18(25-14)21-7-3-9-26-12-20-11-23-26/h1-2,4-6,8,11-12,24H,3,7,9H2,(H,21,22,25)/b17-13-
InChIKeyYZIDARNOQVREEY-LGMDPLHJSA-N
MW360.38 g/mol
LogP2.27
Rot. Bonds6

About (2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-[2-[3-(1,2,4-triazol-1-yl)propylamino]pyrimidin-4-yl]acetonitrile

(2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-[2-[3-(1,2,4-triazol-1-yl)propylamino]pyrimidin-4-yl]acetonitrile (PubChem CID 58940899) has the molecular formula C18H16N8O and a molecular weight of 360.38 g/mol. Its IUPAC name is (2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-[2-[3-(1,2,4-triazol-1-yl)propylamino]pyrimidin-4-yl]acetonitrile.

Molecular Properties

Compound Name(2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-[2-[3-(1,2,4-triazol-1-yl)propylamino]pyrimidin-4-yl]acetonitrile
PubChem CID58940899
Molecular FormulaC18H16N8O
Molecular Weight360.38 g/mol
Exact Mass360.14
IUPAC Name(2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-[2-[3-(1,2,4-triazol-1-yl)propylamino]pyrimidin-4-yl]acetonitrile
SMILESN#C/C(=C1\Nc2ccccc2O1)c1ccnc(NCCCn2cncn2)n1
InChIInChI=1S/C18H16N8O/c19-10-13(17-24-15-4-1-2-5-16(15)27-17)14-6-8-22-18(25-14)21-7-3-9-26-12-20-11-23-26/h1-2,4-6,8,11-12,24H,3,7,9H2,(H,21,22,25)/b17-13-
InChIKeyYZIDARNOQVREEY-LGMDPLHJSA-N
XLogP2.27
TPSA113.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-[2-[3-(1,2,4-triazol-1-yl)propylamino]pyrimidin-4-yl]acetonitrile?
The IUPAC name of (2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-[2-[3-(1,2,4-triazol-1-yl)propylamino]pyrimidin-4-yl]acetonitrile (CID 58940899) is (2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-[2-[3-(1,2,4-triazol-1-yl)propylamino]pyrimidin-4-yl]acetonitrile.
What is the SMILES notation for (2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-[2-[3-(1,2,4-triazol-1-yl)propylamino]pyrimidin-4-yl]acetonitrile?
The canonical SMILES for (2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-[2-[3-(1,2,4-triazol-1-yl)propylamino]pyrimidin-4-yl]acetonitrile is N#C/C(=C1\Nc2ccccc2O1)c1ccnc(NCCCn2cncn2)n1.
What is the InChIKey of (2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-[2-[3-(1,2,4-triazol-1-yl)propylamino]pyrimidin-4-yl]acetonitrile?
The InChIKey is YZIDARNOQVREEY-LGMDPLHJSA-N. The full InChI is InChI=1S/C18H16N8O/c19-10-13(17-24-15-4-1-2-5-16(15)27-17)14-6-8-22-18(25-14)21-7-3-9-26-12-20-11-23-26/h1-2,4-6,8,11-12,24H,3,7,9H2,(H,21,22,25)/b17-13-.
What are the key properties of (2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-[2-[3-(1,2,4-triazol-1-yl)propylamino]pyrimidin-4-yl]acetonitrile?
(2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-[2-[3-(1,2,4-triazol-1-yl)propylamino]pyrimidin-4-yl]acetonitrile has a molecular weight of 360.38 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-[2-[3-(1,2,4-triazol-1-yl)propylamino]pyrimidin-4-yl]acetonitrile is sourced from PubChem (CID 58940899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).