N-(1,5,7-trimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-4-ium-3-yl)benzamide

C15H16N5O+ — CID 10684217

IUPACN-(1,5,7-trimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-4-ium-3-yl)benzamide
SMILESCc1cc2n(C)nc(NC(=O)c3ccccc3)[n+]2c(C)n1
InChIInChI=1S/C15H15N5O/c1-10-9-13-19(3)18-15(20(13)11(2)16-10)17-14(21)12-7-5-4-6-8-12/h4-9H,1-3H3/p+1
InChIKeyQPQGVCUNRICRIU-UHFFFAOYSA-O
MW282.33 g/mol
LogP1.42
Rot. Bonds2

About N-(1,5,7-trimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-4-ium-3-yl)benzamide

N-(1,5,7-trimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-4-ium-3-yl)benzamide (PubChem CID 10684217) has the molecular formula C15H16N5O+ and a molecular weight of 282.33 g/mol. Its IUPAC name is N-(1,5,7-trimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-4-ium-3-yl)benzamide.

Molecular Properties

Compound NameN-(1,5,7-trimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-4-ium-3-yl)benzamide
PubChem CID10684217
Molecular FormulaC15H16N5O+
Molecular Weight282.33 g/mol
Exact Mass282.13
IUPAC NameN-(1,5,7-trimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-4-ium-3-yl)benzamide
SMILESCc1cc2n(C)nc(NC(=O)c3ccccc3)[n+]2c(C)n1
InChIInChI=1S/C15H15N5O/c1-10-9-13-19(3)18-15(20(13)11(2)16-10)17-14(21)12-7-5-4-6-8-12/h4-9H,1-3H3/p+1
InChIKeyQPQGVCUNRICRIU-UHFFFAOYSA-O
XLogP1.42
TPSA63.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.33
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-(1,5,7-trimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-4-ium-3-yl)benzamide?
The IUPAC name of N-(1,5,7-trimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-4-ium-3-yl)benzamide (CID 10684217) is N-(1,5,7-trimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-4-ium-3-yl)benzamide.
What is the SMILES notation for N-(1,5,7-trimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-4-ium-3-yl)benzamide?
The canonical SMILES for N-(1,5,7-trimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-4-ium-3-yl)benzamide is Cc1cc2n(C)nc(NC(=O)c3ccccc3)[n+]2c(C)n1.
What is the InChIKey of N-(1,5,7-trimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-4-ium-3-yl)benzamide?
The InChIKey is QPQGVCUNRICRIU-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H15N5O/c1-10-9-13-19(3)18-15(20(13)11(2)16-10)17-14(21)12-7-5-4-6-8-12/h4-9H,1-3H3/p+1.
What are the key properties of N-(1,5,7-trimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-4-ium-3-yl)benzamide?
N-(1,5,7-trimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-4-ium-3-yl)benzamide has a molecular weight of 282.33 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5,7-trimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-4-ium-3-yl)benzamide is sourced from PubChem (CID 10684217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).