N'-(3-chlorobenzoyl)-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbohydrazide

C14H11ClN6O2 — CID 8913368

IUPACN'-(3-chlorobenzoyl)-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbohydrazide
SMILESCc1ccnc2nc(C(=O)NNC(=O)c3cccc(Cl)c3)nn12
InChIInChI=1S/C14H11ClN6O2/c1-8-5-6-16-14-17-11(20-21(8)14)13(23)19-18-12(22)9-3-2-4-10(15)7-9/h2-7H,1H3,(H,18,22)(H,19,23)
InChIKeyKXYXOCCMORMJJW-UHFFFAOYSA-N
MW330.74 g/mol
LogP1.16
Rot. Bonds2

About N'-(3-chlorobenzoyl)-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbohydrazide

N'-(3-chlorobenzoyl)-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbohydrazide (PubChem CID 8913368) has the molecular formula C14H11ClN6O2 and a molecular weight of 330.74 g/mol. Its IUPAC name is N'-(3-chlorobenzoyl)-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbohydrazide.

Molecular Properties

Compound NameN'-(3-chlorobenzoyl)-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbohydrazide
PubChem CID8913368
Molecular FormulaC14H11ClN6O2
Molecular Weight330.74 g/mol
Exact Mass330.06
IUPAC NameN'-(3-chlorobenzoyl)-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbohydrazide
SMILESCc1ccnc2nc(C(=O)NNC(=O)c3cccc(Cl)c3)nn12
InChIInChI=1S/C14H11ClN6O2/c1-8-5-6-16-14-17-11(20-21(8)14)13(23)19-18-12(22)9-3-2-4-10(15)7-9/h2-7H,1H3,(H,18,22)(H,19,23)
InChIKeyKXYXOCCMORMJJW-UHFFFAOYSA-N
XLogP1.16
TPSA101.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.74
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(3-chlorobenzoyl)-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbohydrazide?
The IUPAC name of N'-(3-chlorobenzoyl)-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbohydrazide (CID 8913368) is N'-(3-chlorobenzoyl)-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbohydrazide.
What is the SMILES notation for N'-(3-chlorobenzoyl)-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbohydrazide?
The canonical SMILES for N'-(3-chlorobenzoyl)-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbohydrazide is Cc1ccnc2nc(C(=O)NNC(=O)c3cccc(Cl)c3)nn12.
What is the InChIKey of N'-(3-chlorobenzoyl)-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbohydrazide?
The InChIKey is KXYXOCCMORMJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN6O2/c1-8-5-6-16-14-17-11(20-21(8)14)13(23)19-18-12(22)9-3-2-4-10(15)7-9/h2-7H,1H3,(H,18,22)(H,19,23).
What are the key properties of N'-(3-chlorobenzoyl)-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbohydrazide?
N'-(3-chlorobenzoyl)-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbohydrazide has a molecular weight of 330.74 g/mol, XLogP of 1.16, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chlorobenzoyl)-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbohydrazide is sourced from PubChem (CID 8913368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).