5-[(3,5-dimethoxyphenyl)methyl]-3H-[1,2,4]triazolo[1,5-c]quinazolin-4-ium-2-amine

C18H18N5O2+ — CID 75277377

IUPAC5-[(3,5-dimethoxyphenyl)methyl]-3H-[1,2,4]triazolo[1,5-c]quinazolin-4-ium-2-amine
SMILESCOc1cc(Cc2nc3ccccc3c3nc(N)[nH][n+]23)cc(OC)c1
InChIInChI=1S/C18H17N5O2/c1-24-12-7-11(8-13(10-12)25-2)9-16-20-15-6-4-3-5-14(15)17-21-18(19)22-23(16)17/h3-8,10H,9H2,1-2H3,(H2,19,22)/p+1
InChIKeyOOUWYRBLMZEUGI-UHFFFAOYSA-O
MW336.38 g/mol
LogP1.89
Rot. Bonds4

About 5-[(3,5-dimethoxyphenyl)methyl]-3H-[1,2,4]triazolo[1,5-c]quinazolin-4-ium-2-amine

5-[(3,5-dimethoxyphenyl)methyl]-3H-[1,2,4]triazolo[1,5-c]quinazolin-4-ium-2-amine (PubChem CID 75277377) has the molecular formula C18H18N5O2+ and a molecular weight of 336.38 g/mol. Its IUPAC name is 5-[(3,5-dimethoxyphenyl)methyl]-3H-[1,2,4]triazolo[1,5-c]quinazolin-4-ium-2-amine.

Molecular Properties

Compound Name5-[(3,5-dimethoxyphenyl)methyl]-3H-[1,2,4]triazolo[1,5-c]quinazolin-4-ium-2-amine
PubChem CID75277377
Molecular FormulaC18H18N5O2+
Molecular Weight336.38 g/mol
Exact Mass336.15
IUPAC Name5-[(3,5-dimethoxyphenyl)methyl]-3H-[1,2,4]triazolo[1,5-c]quinazolin-4-ium-2-amine
SMILESCOc1cc(Cc2nc3ccccc3c3nc(N)[nH][n+]23)cc(OC)c1
InChIInChI=1S/C18H17N5O2/c1-24-12-7-11(8-13(10-12)25-2)9-16-20-15-6-4-3-5-14(15)17-21-18(19)22-23(16)17/h3-8,10H,9H2,1-2H3,(H2,19,22)/p+1
InChIKeyOOUWYRBLMZEUGI-UHFFFAOYSA-O
XLogP1.89
TPSA90.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dimethoxyphenyl)methyl]-3H-[1,2,4]triazolo[1,5-c]quinazolin-4-ium-2-amine?
The IUPAC name of 5-[(3,5-dimethoxyphenyl)methyl]-3H-[1,2,4]triazolo[1,5-c]quinazolin-4-ium-2-amine (CID 75277377) is 5-[(3,5-dimethoxyphenyl)methyl]-3H-[1,2,4]triazolo[1,5-c]quinazolin-4-ium-2-amine.
What is the SMILES notation for 5-[(3,5-dimethoxyphenyl)methyl]-3H-[1,2,4]triazolo[1,5-c]quinazolin-4-ium-2-amine?
The canonical SMILES for 5-[(3,5-dimethoxyphenyl)methyl]-3H-[1,2,4]triazolo[1,5-c]quinazolin-4-ium-2-amine is COc1cc(Cc2nc3ccccc3c3nc(N)[nH][n+]23)cc(OC)c1.
What is the InChIKey of 5-[(3,5-dimethoxyphenyl)methyl]-3H-[1,2,4]triazolo[1,5-c]quinazolin-4-ium-2-amine?
The InChIKey is OOUWYRBLMZEUGI-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H17N5O2/c1-24-12-7-11(8-13(10-12)25-2)9-16-20-15-6-4-3-5-14(15)17-21-18(19)22-23(16)17/h3-8,10H,9H2,1-2H3,(H2,19,22)/p+1.
What are the key properties of 5-[(3,5-dimethoxyphenyl)methyl]-3H-[1,2,4]triazolo[1,5-c]quinazolin-4-ium-2-amine?
5-[(3,5-dimethoxyphenyl)methyl]-3H-[1,2,4]triazolo[1,5-c]quinazolin-4-ium-2-amine has a molecular weight of 336.38 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dimethoxyphenyl)methyl]-3H-[1,2,4]triazolo[1,5-c]quinazolin-4-ium-2-amine is sourced from PubChem (CID 75277377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).