2-[(2,3-dimethoxyphenyl)methylamino]-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one

C18H21N5O3 — CID 23610789

IUPAC2-[(2,3-dimethoxyphenyl)methylamino]-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one
SMILESCOc1cccc(CNc2nc3nc4c(c(=O)n3[nH]2)CCCC4)c1OC
InChIInChI=1S/C18H21N5O3/c1-25-14-9-5-6-11(15(14)26-2)10-19-17-21-18-20-13-8-4-3-7-12(13)16(24)23(18)22-17/h5-6,9H,3-4,7-8,10H2,1-2H3,(H2,19,20,21,22)
InChIKeyRLGVCQMDJPXVGZ-UHFFFAOYSA-N
MW355.40 g/mol
LogP1.93
Rot. Bonds5

About 2-[(2,3-dimethoxyphenyl)methylamino]-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one

2-[(2,3-dimethoxyphenyl)methylamino]-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one (PubChem CID 23610789) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is 2-[(2,3-dimethoxyphenyl)methylamino]-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one.

Molecular Properties

Compound Name2-[(2,3-dimethoxyphenyl)methylamino]-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one
PubChem CID23610789
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC Name2-[(2,3-dimethoxyphenyl)methylamino]-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one
SMILESCOc1cccc(CNc2nc3nc4c(c(=O)n3[nH]2)CCCC4)c1OC
InChIInChI=1S/C18H21N5O3/c1-25-14-9-5-6-11(15(14)26-2)10-19-17-21-18-20-13-8-4-3-7-12(13)16(24)23(18)22-17/h5-6,9H,3-4,7-8,10H2,1-2H3,(H2,19,20,21,22)
InChIKeyRLGVCQMDJPXVGZ-UHFFFAOYSA-N
XLogP1.93
TPSA93.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dimethoxyphenyl)methylamino]-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one?
The IUPAC name of 2-[(2,3-dimethoxyphenyl)methylamino]-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one (CID 23610789) is 2-[(2,3-dimethoxyphenyl)methylamino]-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one.
What is the SMILES notation for 2-[(2,3-dimethoxyphenyl)methylamino]-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one?
The canonical SMILES for 2-[(2,3-dimethoxyphenyl)methylamino]-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one is COc1cccc(CNc2nc3nc4c(c(=O)n3[nH]2)CCCC4)c1OC.
What is the InChIKey of 2-[(2,3-dimethoxyphenyl)methylamino]-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one?
The InChIKey is RLGVCQMDJPXVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3/c1-25-14-9-5-6-11(15(14)26-2)10-19-17-21-18-20-13-8-4-3-7-12(13)16(24)23(18)22-17/h5-6,9H,3-4,7-8,10H2,1-2H3,(H2,19,20,21,22).
What are the key properties of 2-[(2,3-dimethoxyphenyl)methylamino]-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one?
2-[(2,3-dimethoxyphenyl)methylamino]-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one has a molecular weight of 355.40 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dimethoxyphenyl)methylamino]-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one is sourced from PubChem (CID 23610789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).