1-pentylchromeno[3,4-d]triazol-4-one

C14H15N3O2 — CID 3145906

IUPAC1-pentylchromeno[3,4-d]triazol-4-one
SMILESCCCCCn1nnc2c(=O)oc3ccccc3c21
InChIInChI=1S/C14H15N3O2/c1-2-3-6-9-17-13-10-7-4-5-8-11(10)19-14(18)12(13)15-16-17/h4-5,7-8H,2-3,6,9H2,1H3
InChIKeyLHDPKWKYGBRRCX-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.73
Rot. Bonds4

About 1-pentylchromeno[3,4-d]triazol-4-one

1-pentylchromeno[3,4-d]triazol-4-one (PubChem CID 3145906) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is 1-pentylchromeno[3,4-d]triazol-4-one.

Molecular Properties

Compound Name1-pentylchromeno[3,4-d]triazol-4-one
PubChem CID3145906
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name1-pentylchromeno[3,4-d]triazol-4-one
SMILESCCCCCn1nnc2c(=O)oc3ccccc3c21
InChIInChI=1S/C14H15N3O2/c1-2-3-6-9-17-13-10-7-4-5-8-11(10)19-14(18)12(13)15-16-17/h4-5,7-8H,2-3,6,9H2,1H3
InChIKeyLHDPKWKYGBRRCX-UHFFFAOYSA-N
XLogP2.73
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-pentylchromeno[3,4-d]triazol-4-one?
The IUPAC name of 1-pentylchromeno[3,4-d]triazol-4-one (CID 3145906) is 1-pentylchromeno[3,4-d]triazol-4-one.
What is the SMILES notation for 1-pentylchromeno[3,4-d]triazol-4-one?
The canonical SMILES for 1-pentylchromeno[3,4-d]triazol-4-one is CCCCCn1nnc2c(=O)oc3ccccc3c21.
What is the InChIKey of 1-pentylchromeno[3,4-d]triazol-4-one?
The InChIKey is LHDPKWKYGBRRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-2-3-6-9-17-13-10-7-4-5-8-11(10)19-14(18)12(13)15-16-17/h4-5,7-8H,2-3,6,9H2,1H3.
What are the key properties of 1-pentylchromeno[3,4-d]triazol-4-one?
1-pentylchromeno[3,4-d]triazol-4-one has a molecular weight of 257.29 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentylchromeno[3,4-d]triazol-4-one is sourced from PubChem (CID 3145906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).