N-[(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)methyl]-N-phenylthiophene-2-carboxamide

C22H17N5OS — CID 1266863

IUPACN-[(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)methyl]-N-phenylthiophene-2-carboxamide
SMILESCc1nn2c(CN(C(=O)c3cccs3)c3ccccc3)nnc2c2ccccc12
InChIInChI=1S/C22H17N5OS/c1-15-17-10-5-6-11-18(17)21-24-23-20(27(21)25-15)14-26(16-8-3-2-4-9-16)22(28)19-12-7-13-29-19/h2-13H,14H2,1H3
InChIKeyDASGDTZVDRCYQH-UHFFFAOYSA-N
MW399.48 g/mol
LogP4.49
Rot. Bonds4

About N-[(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)methyl]-N-phenylthiophene-2-carboxamide

N-[(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)methyl]-N-phenylthiophene-2-carboxamide (PubChem CID 1266863) has the molecular formula C22H17N5OS and a molecular weight of 399.48 g/mol. Its IUPAC name is N-[(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)methyl]-N-phenylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)methyl]-N-phenylthiophene-2-carboxamide
PubChem CID1266863
Molecular FormulaC22H17N5OS
Molecular Weight399.48 g/mol
Exact Mass399.12
IUPAC NameN-[(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)methyl]-N-phenylthiophene-2-carboxamide
SMILESCc1nn2c(CN(C(=O)c3cccs3)c3ccccc3)nnc2c2ccccc12
InChIInChI=1S/C22H17N5OS/c1-15-17-10-5-6-11-18(17)21-24-23-20(27(21)25-15)14-26(16-8-3-2-4-9-16)22(28)19-12-7-13-29-19/h2-13H,14H2,1H3
InChIKeyDASGDTZVDRCYQH-UHFFFAOYSA-N
XLogP4.49
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)methyl]-N-phenylthiophene-2-carboxamide?
The IUPAC name of N-[(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)methyl]-N-phenylthiophene-2-carboxamide (CID 1266863) is N-[(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)methyl]-N-phenylthiophene-2-carboxamide.
What is the SMILES notation for N-[(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)methyl]-N-phenylthiophene-2-carboxamide?
The canonical SMILES for N-[(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)methyl]-N-phenylthiophene-2-carboxamide is Cc1nn2c(CN(C(=O)c3cccs3)c3ccccc3)nnc2c2ccccc12.
What is the InChIKey of N-[(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)methyl]-N-phenylthiophene-2-carboxamide?
The InChIKey is DASGDTZVDRCYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5OS/c1-15-17-10-5-6-11-18(17)21-24-23-20(27(21)25-15)14-26(16-8-3-2-4-9-16)22(28)19-12-7-13-29-19/h2-13H,14H2,1H3.
What are the key properties of N-[(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)methyl]-N-phenylthiophene-2-carboxamide?
N-[(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)methyl]-N-phenylthiophene-2-carboxamide has a molecular weight of 399.48 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)methyl]-N-phenylthiophene-2-carboxamide is sourced from PubChem (CID 1266863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).