2-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-3-propyl-1,2-dihydroquinazolin-4-one

C25H25N5O2 — CID 23767549

IUPAC2-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-3-propyl-1,2-dihydroquinazolin-4-one
SMILESCCCN1C(=O)c2ccccc2NC1c1ccc(OC)c(Cn2nnc3ccccc32)c1
InChIInChI=1S/C25H25N5O2/c1-3-14-29-24(26-20-9-5-4-8-19(20)25(29)31)17-12-13-23(32-2)18(15-17)16-30-22-11-7-6-10-21(22)27-28-30/h4-13,15,24,26H,3,14,16H2,1-2H3
InChIKeyDMYIOZPKGJYCTQ-UHFFFAOYSA-N
MW427.51 g/mol
LogP4.46
Rot. Bonds6

About 2-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-3-propyl-1,2-dihydroquinazolin-4-one

2-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-3-propyl-1,2-dihydroquinazolin-4-one (PubChem CID 23767549) has the molecular formula C25H25N5O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is 2-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-3-propyl-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name2-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-3-propyl-1,2-dihydroquinazolin-4-one
PubChem CID23767549
Molecular FormulaC25H25N5O2
Molecular Weight427.51 g/mol
Exact Mass427.20
IUPAC Name2-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-3-propyl-1,2-dihydroquinazolin-4-one
SMILESCCCN1C(=O)c2ccccc2NC1c1ccc(OC)c(Cn2nnc3ccccc32)c1
InChIInChI=1S/C25H25N5O2/c1-3-14-29-24(26-20-9-5-4-8-19(20)25(29)31)17-12-13-23(32-2)18(15-17)16-30-22-11-7-6-10-21(22)27-28-30/h4-13,15,24,26H,3,14,16H2,1-2H3
InChIKeyDMYIOZPKGJYCTQ-UHFFFAOYSA-N
XLogP4.46
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-3-propyl-1,2-dihydroquinazolin-4-one?
The IUPAC name of 2-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-3-propyl-1,2-dihydroquinazolin-4-one (CID 23767549) is 2-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-3-propyl-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for 2-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-3-propyl-1,2-dihydroquinazolin-4-one?
The canonical SMILES for 2-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-3-propyl-1,2-dihydroquinazolin-4-one is CCCN1C(=O)c2ccccc2NC1c1ccc(OC)c(Cn2nnc3ccccc32)c1.
What is the InChIKey of 2-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-3-propyl-1,2-dihydroquinazolin-4-one?
The InChIKey is DMYIOZPKGJYCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2/c1-3-14-29-24(26-20-9-5-4-8-19(20)25(29)31)17-12-13-23(32-2)18(15-17)16-30-22-11-7-6-10-21(22)27-28-30/h4-13,15,24,26H,3,14,16H2,1-2H3.
What are the key properties of 2-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-3-propyl-1,2-dihydroquinazolin-4-one?
2-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-3-propyl-1,2-dihydroquinazolin-4-one has a molecular weight of 427.51 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-3-propyl-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 23767549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).