4-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]-1,2,4-triazole-3-carbonitrile

C17H16N4O2 — CID 51242084

IUPAC4-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]-1,2,4-triazole-3-carbonitrile
SMILESCc1cc2oc(=O)cc(Cn3cnnc3C#N)c2cc1C(C)C
InChIInChI=1S/C17H16N4O2/c1-10(2)13-6-14-12(8-21-9-19-20-16(21)7-18)5-17(22)23-15(14)4-11(13)3/h4-6,9-10H,8H2,1-3H3
InChIKeyOWCBSWRXWIJZQX-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.74
Rot. Bonds3

About 4-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]-1,2,4-triazole-3-carbonitrile

4-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 51242084) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is 4-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name4-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]-1,2,4-triazole-3-carbonitrile
PubChem CID51242084
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Name4-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]-1,2,4-triazole-3-carbonitrile
SMILESCc1cc2oc(=O)cc(Cn3cnnc3C#N)c2cc1C(C)C
InChIInChI=1S/C17H16N4O2/c1-10(2)13-6-14-12(8-21-9-19-20-16(21)7-18)5-17(22)23-15(14)4-11(13)3/h4-6,9-10H,8H2,1-3H3
InChIKeyOWCBSWRXWIJZQX-UHFFFAOYSA-N
XLogP2.74
TPSA84.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 4-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]-1,2,4-triazole-3-carbonitrile (CID 51242084) is 4-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 4-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 4-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]-1,2,4-triazole-3-carbonitrile is Cc1cc2oc(=O)cc(Cn3cnnc3C#N)c2cc1C(C)C.
What is the InChIKey of 4-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is OWCBSWRXWIJZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2/c1-10(2)13-6-14-12(8-21-9-19-20-16(21)7-18)5-17(22)23-15(14)4-11(13)3/h4-6,9-10H,8H2,1-3H3.
What are the key properties of 4-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]-1,2,4-triazole-3-carbonitrile?
4-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 308.34 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 51242084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).