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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Related Compounds

(1)Benzopyrano(3,4-d)imidazol-4(1H)-one, 1-propyl-
CID 55656
1-Ethylchromeno[3,4-d]triazol-4-one
CID 805720
1-(2-Methylphenyl)chromeno[3,4-d]triazol-4-one
CID 3241794
(1)Benzopyrano(3,4-d)imidazol-4(1H)-one, 1-ethyl-
CID 55655
(1)Benzopyrano(3,4-d)imidazol-4(1H)-one, 1-butyl-
CID 55658
1-Ethyl-2-methylchromeno[3,4-d]imidazol-4-one
CID 648915
1-sec-Butyl-1H-5-oxa-1,2,3-triaza-cyclopenta[a]naphthalen-4-one
CID 3145905
1-(4-methylphenyl)chromeno[3,4-d][1,2,3]triazol-4(1H)-one
CID 3241020
3-Benzyl-1-methylchromeno[3,4-d]pyrazol-4-one
CID 145950390
1-Benzyl-3-methylchromeno[3,4-d]pyrazol-4-one
CID 145952775
ethyl (4-oxochromeno[4,3-c]pyrazol-1(4H)-yl)acetate
CID 3241146
1-(2-Hydroxyethyl)chromeno[3,4-d]triazol-4-one
CID 2254951

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).