2-[1-(4-chlorophenyl)triazol-4-yl]-3H-quinazolin-4-one

C16H10ClN5O — CID 155816148

IUPAC2-[1-(4-chlorophenyl)triazol-4-yl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(-c2cn(-c3ccc(Cl)cc3)nn2)nc2ccccc12
InChIInChI=1S/C16H10ClN5O/c17-10-5-7-11(8-6-10)22-9-14(20-21-22)15-18-13-4-2-1-3-12(13)16(23)19-15/h1-9H,(H,18,19,23)
InChIKeyDBZVZSNINCFZFS-UHFFFAOYSA-N
MW323.74 g/mol
LogP2.82
Rot. Bonds2

About 2-[1-(4-chlorophenyl)triazol-4-yl]-3H-quinazolin-4-one

2-[1-(4-chlorophenyl)triazol-4-yl]-3H-quinazolin-4-one (PubChem CID 155816148) has the molecular formula C16H10ClN5O and a molecular weight of 323.74 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)triazol-4-yl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)triazol-4-yl]-3H-quinazolin-4-one
PubChem CID155816148
Molecular FormulaC16H10ClN5O
Molecular Weight323.74 g/mol
Exact Mass323.06
IUPAC Name2-[1-(4-chlorophenyl)triazol-4-yl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(-c2cn(-c3ccc(Cl)cc3)nn2)nc2ccccc12
InChIInChI=1S/C16H10ClN5O/c17-10-5-7-11(8-6-10)22-9-14(20-21-22)15-18-13-4-2-1-3-12(13)16(23)19-15/h1-9H,(H,18,19,23)
InChIKeyDBZVZSNINCFZFS-UHFFFAOYSA-N
XLogP2.82
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.74
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)triazol-4-yl]-3H-quinazolin-4-one?
The IUPAC name of 2-[1-(4-chlorophenyl)triazol-4-yl]-3H-quinazolin-4-one (CID 155816148) is 2-[1-(4-chlorophenyl)triazol-4-yl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[1-(4-chlorophenyl)triazol-4-yl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[1-(4-chlorophenyl)triazol-4-yl]-3H-quinazolin-4-one is O=c1[nH]c(-c2cn(-c3ccc(Cl)cc3)nn2)nc2ccccc12.
What is the InChIKey of 2-[1-(4-chlorophenyl)triazol-4-yl]-3H-quinazolin-4-one?
The InChIKey is DBZVZSNINCFZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClN5O/c17-10-5-7-11(8-6-10)22-9-14(20-21-22)15-18-13-4-2-1-3-12(13)16(23)19-15/h1-9H,(H,18,19,23).
What are the key properties of 2-[1-(4-chlorophenyl)triazol-4-yl]-3H-quinazolin-4-one?
2-[1-(4-chlorophenyl)triazol-4-yl]-3H-quinazolin-4-one has a molecular weight of 323.74 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)triazol-4-yl]-3H-quinazolin-4-one is sourced from PubChem (CID 155816148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).