N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4-oxo-3H-phthalazine-1-carboxamide

C14H11N5O2S — CID 2088271

IUPACN-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4-oxo-3H-phthalazine-1-carboxamide
SMILESO=C(Nc1nnc(C2CC2)s1)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C14H11N5O2S/c20-11-9-4-2-1-3-8(9)10(16-17-11)12(21)15-14-19-18-13(22-14)7-5-6-7/h1-4,7H,5-6H2,(H,17,20)(H,15,19,21)
InChIKeyGDWYFWSCTLYTJM-UHFFFAOYSA-N
MW313.34 g/mol
LogP1.90
Rot. Bonds3

About N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4-oxo-3H-phthalazine-1-carboxamide

N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4-oxo-3H-phthalazine-1-carboxamide (PubChem CID 2088271) has the molecular formula C14H11N5O2S and a molecular weight of 313.34 g/mol. Its IUPAC name is N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4-oxo-3H-phthalazine-1-carboxamide.

Molecular Properties

Compound NameN-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4-oxo-3H-phthalazine-1-carboxamide
PubChem CID2088271
Molecular FormulaC14H11N5O2S
Molecular Weight313.34 g/mol
Exact Mass313.06
IUPAC NameN-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4-oxo-3H-phthalazine-1-carboxamide
SMILESO=C(Nc1nnc(C2CC2)s1)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C14H11N5O2S/c20-11-9-4-2-1-3-8(9)10(16-17-11)12(21)15-14-19-18-13(22-14)7-5-6-7/h1-4,7H,5-6H2,(H,17,20)(H,15,19,21)
InChIKeyGDWYFWSCTLYTJM-UHFFFAOYSA-N
XLogP1.90
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4-oxo-3H-phthalazine-1-carboxamide?
The IUPAC name of N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4-oxo-3H-phthalazine-1-carboxamide (CID 2088271) is N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4-oxo-3H-phthalazine-1-carboxamide.
What is the SMILES notation for N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4-oxo-3H-phthalazine-1-carboxamide?
The canonical SMILES for N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4-oxo-3H-phthalazine-1-carboxamide is O=C(Nc1nnc(C2CC2)s1)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4-oxo-3H-phthalazine-1-carboxamide?
The InChIKey is GDWYFWSCTLYTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O2S/c20-11-9-4-2-1-3-8(9)10(16-17-11)12(21)15-14-19-18-13(22-14)7-5-6-7/h1-4,7H,5-6H2,(H,17,20)(H,15,19,21).
What are the key properties of N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4-oxo-3H-phthalazine-1-carboxamide?
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4-oxo-3H-phthalazine-1-carboxamide has a molecular weight of 313.34 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4-oxo-3H-phthalazine-1-carboxamide is sourced from PubChem (CID 2088271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).