7-chloro-3-[2-(1,2,4-triazol-1-yl)ethyl]quinazolin-4-one

C12H10ClN5O — CID 122191267

IUPAC7-chloro-3-[2-(1,2,4-triazol-1-yl)ethyl]quinazolin-4-one
SMILESO=c1c2ccc(Cl)cc2ncn1CCn1cncn1
InChIInChI=1S/C12H10ClN5O/c13-9-1-2-10-11(5-9)15-8-17(12(10)19)3-4-18-7-14-6-16-18/h1-2,5-8H,3-4H2
InChIKeyQSOIWEUPAJBAED-UHFFFAOYSA-N
MW275.70 g/mol
LogP1.34
Rot. Bonds3

About 7-chloro-3-[2-(1,2,4-triazol-1-yl)ethyl]quinazolin-4-one

7-chloro-3-[2-(1,2,4-triazol-1-yl)ethyl]quinazolin-4-one (PubChem CID 122191267) has the molecular formula C12H10ClN5O and a molecular weight of 275.70 g/mol. Its IUPAC name is 7-chloro-3-[2-(1,2,4-triazol-1-yl)ethyl]quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-3-[2-(1,2,4-triazol-1-yl)ethyl]quinazolin-4-one
PubChem CID122191267
Molecular FormulaC12H10ClN5O
Molecular Weight275.70 g/mol
Exact Mass275.06
IUPAC Name7-chloro-3-[2-(1,2,4-triazol-1-yl)ethyl]quinazolin-4-one
SMILESO=c1c2ccc(Cl)cc2ncn1CCn1cncn1
InChIInChI=1S/C12H10ClN5O/c13-9-1-2-10-11(5-9)15-8-17(12(10)19)3-4-18-7-14-6-16-18/h1-2,5-8H,3-4H2
InChIKeyQSOIWEUPAJBAED-UHFFFAOYSA-N
XLogP1.34
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.70
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[2-(1,2,4-triazol-1-yl)ethyl]quinazolin-4-one?
The IUPAC name of 7-chloro-3-[2-(1,2,4-triazol-1-yl)ethyl]quinazolin-4-one (CID 122191267) is 7-chloro-3-[2-(1,2,4-triazol-1-yl)ethyl]quinazolin-4-one.
What is the SMILES notation for 7-chloro-3-[2-(1,2,4-triazol-1-yl)ethyl]quinazolin-4-one?
The canonical SMILES for 7-chloro-3-[2-(1,2,4-triazol-1-yl)ethyl]quinazolin-4-one is O=c1c2ccc(Cl)cc2ncn1CCn1cncn1.
What is the InChIKey of 7-chloro-3-[2-(1,2,4-triazol-1-yl)ethyl]quinazolin-4-one?
The InChIKey is QSOIWEUPAJBAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN5O/c13-9-1-2-10-11(5-9)15-8-17(12(10)19)3-4-18-7-14-6-16-18/h1-2,5-8H,3-4H2.
What are the key properties of 7-chloro-3-[2-(1,2,4-triazol-1-yl)ethyl]quinazolin-4-one?
7-chloro-3-[2-(1,2,4-triazol-1-yl)ethyl]quinazolin-4-one has a molecular weight of 275.70 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[2-(1,2,4-triazol-1-yl)ethyl]quinazolin-4-one is sourced from PubChem (CID 122191267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).