7-chloro-3-[2-hydroxy-3-(5-methylbenzotriazol-1-yl)propyl]quinazolin-4-one

C18H16ClN5O2 — CID 162649334

IUPAC7-chloro-3-[2-hydroxy-3-(5-methylbenzotriazol-1-yl)propyl]quinazolin-4-one
SMILESCc1ccc2c(c1)nnn2CC(O)Cn1cnc2cc(Cl)ccc2c1=O
InChIInChI=1S/C18H16ClN5O2/c1-11-2-5-17-16(6-11)21-22-24(17)9-13(25)8-23-10-20-15-7-12(19)3-4-14(15)18(23)26/h2-7,10,13,25H,8-9H2,1H3
InChIKeyZSBUGVBTDAPXHY-UHFFFAOYSA-N
MW369.81 g/mol
LogP2.16
Rot. Bonds4

About 7-chloro-3-[2-hydroxy-3-(5-methylbenzotriazol-1-yl)propyl]quinazolin-4-one

7-chloro-3-[2-hydroxy-3-(5-methylbenzotriazol-1-yl)propyl]quinazolin-4-one (PubChem CID 162649334) has the molecular formula C18H16ClN5O2 and a molecular weight of 369.81 g/mol. Its IUPAC name is 7-chloro-3-[2-hydroxy-3-(5-methylbenzotriazol-1-yl)propyl]quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-3-[2-hydroxy-3-(5-methylbenzotriazol-1-yl)propyl]quinazolin-4-one
PubChem CID162649334
Molecular FormulaC18H16ClN5O2
Molecular Weight369.81 g/mol
Exact Mass369.10
IUPAC Name7-chloro-3-[2-hydroxy-3-(5-methylbenzotriazol-1-yl)propyl]quinazolin-4-one
SMILESCc1ccc2c(c1)nnn2CC(O)Cn1cnc2cc(Cl)ccc2c1=O
InChIInChI=1S/C18H16ClN5O2/c1-11-2-5-17-16(6-11)21-22-24(17)9-13(25)8-23-10-20-15-7-12(19)3-4-14(15)18(23)26/h2-7,10,13,25H,8-9H2,1H3
InChIKeyZSBUGVBTDAPXHY-UHFFFAOYSA-N
XLogP2.16
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.81
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[2-hydroxy-3-(5-methylbenzotriazol-1-yl)propyl]quinazolin-4-one?
The IUPAC name of 7-chloro-3-[2-hydroxy-3-(5-methylbenzotriazol-1-yl)propyl]quinazolin-4-one (CID 162649334) is 7-chloro-3-[2-hydroxy-3-(5-methylbenzotriazol-1-yl)propyl]quinazolin-4-one.
What is the SMILES notation for 7-chloro-3-[2-hydroxy-3-(5-methylbenzotriazol-1-yl)propyl]quinazolin-4-one?
The canonical SMILES for 7-chloro-3-[2-hydroxy-3-(5-methylbenzotriazol-1-yl)propyl]quinazolin-4-one is Cc1ccc2c(c1)nnn2CC(O)Cn1cnc2cc(Cl)ccc2c1=O.
What is the InChIKey of 7-chloro-3-[2-hydroxy-3-(5-methylbenzotriazol-1-yl)propyl]quinazolin-4-one?
The InChIKey is ZSBUGVBTDAPXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O2/c1-11-2-5-17-16(6-11)21-22-24(17)9-13(25)8-23-10-20-15-7-12(19)3-4-14(15)18(23)26/h2-7,10,13,25H,8-9H2,1H3.
What are the key properties of 7-chloro-3-[2-hydroxy-3-(5-methylbenzotriazol-1-yl)propyl]quinazolin-4-one?
7-chloro-3-[2-hydroxy-3-(5-methylbenzotriazol-1-yl)propyl]quinazolin-4-one has a molecular weight of 369.81 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[2-hydroxy-3-(5-methylbenzotriazol-1-yl)propyl]quinazolin-4-one is sourced from PubChem (CID 162649334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).