N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-ethyl-4-oxophthalazine-1-carboxamide

C19H15ClN6O2 — CID 24980160

IUPACN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-ethyl-4-oxophthalazine-1-carboxamide
SMILESCCn1nc(C(=O)Nc2cc(Cl)ccc2-n2cncn2)c2ccccc2c1=O
InChIInChI=1S/C19H15ClN6O2/c1-2-25-19(28)14-6-4-3-5-13(14)17(24-25)18(27)23-15-9-12(20)7-8-16(15)26-11-21-10-22-26/h3-11H,2H2,1H3,(H,23,27)
InChIKeyIVBTYYPWYBJGNW-UHFFFAOYSA-N
MW394.82 g/mol
LogP2.90
Rot. Bonds4

About N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-ethyl-4-oxophthalazine-1-carboxamide

N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-ethyl-4-oxophthalazine-1-carboxamide (PubChem CID 24980160) has the molecular formula C19H15ClN6O2 and a molecular weight of 394.82 g/mol. Its IUPAC name is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-ethyl-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-ethyl-4-oxophthalazine-1-carboxamide
PubChem CID24980160
Molecular FormulaC19H15ClN6O2
Molecular Weight394.82 g/mol
Exact Mass394.09
IUPAC NameN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-ethyl-4-oxophthalazine-1-carboxamide
SMILESCCn1nc(C(=O)Nc2cc(Cl)ccc2-n2cncn2)c2ccccc2c1=O
InChIInChI=1S/C19H15ClN6O2/c1-2-25-19(28)14-6-4-3-5-13(14)17(24-25)18(27)23-15-9-12(20)7-8-16(15)26-11-21-10-22-26/h3-11H,2H2,1H3,(H,23,27)
InChIKeyIVBTYYPWYBJGNW-UHFFFAOYSA-N
XLogP2.90
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.82
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-ethyl-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-ethyl-4-oxophthalazine-1-carboxamide (CID 24980160) is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-ethyl-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-ethyl-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-ethyl-4-oxophthalazine-1-carboxamide is CCn1nc(C(=O)Nc2cc(Cl)ccc2-n2cncn2)c2ccccc2c1=O.
What is the InChIKey of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-ethyl-4-oxophthalazine-1-carboxamide?
The InChIKey is IVBTYYPWYBJGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN6O2/c1-2-25-19(28)14-6-4-3-5-13(14)17(24-25)18(27)23-15-9-12(20)7-8-16(15)26-11-21-10-22-26/h3-11H,2H2,1H3,(H,23,27).
What are the key properties of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-ethyl-4-oxophthalazine-1-carboxamide?
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-ethyl-4-oxophthalazine-1-carboxamide has a molecular weight of 394.82 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-ethyl-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 24980160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).