N'-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]-4-oxo-3H-phthalazine-1-carbohydrazide

C22H14FN7O3S — CID 31700377

IUPACN'-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]-4-oxo-3H-phthalazine-1-carbohydrazide
SMILESO=C(NNC(=O)c1n[nH]c(=O)c2ccccc12)c1nc(-c2cccs2)n(-c2cccc(F)c2)n1
InChIInChI=1S/C22H14FN7O3S/c23-12-5-3-6-13(11-12)30-19(16-9-4-10-34-16)24-18(29-30)22(33)28-27-21(32)17-14-7-1-2-8-15(14)20(31)26-25-17/h1-11H,(H,26,31)(H,27,32)(H,28,33)
InChIKeyQJCQBMIOMWDVQK-UHFFFAOYSA-N
MW475.47 g/mol
LogP2.45
Rot. Bonds4

About N'-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]-4-oxo-3H-phthalazine-1-carbohydrazide

N'-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]-4-oxo-3H-phthalazine-1-carbohydrazide (PubChem CID 31700377) has the molecular formula C22H14FN7O3S and a molecular weight of 475.47 g/mol. Its IUPAC name is N'-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]-4-oxo-3H-phthalazine-1-carbohydrazide.

Molecular Properties

Compound NameN'-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]-4-oxo-3H-phthalazine-1-carbohydrazide
PubChem CID31700377
Molecular FormulaC22H14FN7O3S
Molecular Weight475.47 g/mol
Exact Mass475.09
IUPAC NameN'-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]-4-oxo-3H-phthalazine-1-carbohydrazide
SMILESO=C(NNC(=O)c1n[nH]c(=O)c2ccccc12)c1nc(-c2cccs2)n(-c2cccc(F)c2)n1
InChIInChI=1S/C22H14FN7O3S/c23-12-5-3-6-13(11-12)30-19(16-9-4-10-34-16)24-18(29-30)22(33)28-27-21(32)17-14-7-1-2-8-15(14)20(31)26-25-17/h1-11H,(H,26,31)(H,27,32)(H,28,33)
InChIKeyQJCQBMIOMWDVQK-UHFFFAOYSA-N
XLogP2.45
TPSA134.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.47
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(3-fluorophenyl)-N'-(1H-pyrrole-2-carbonyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbohydrazide
CID 78839548
N-(2,3-dimethylphenyl)-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 18277182
N-(2,5-dimethylphenyl)-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 18269014
N-[2-(diethylamino)ethyl]-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 55515617
1-(3-fluorophenyl)-N-methoxy-N-methyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 46545747
1-(3-fluorophenyl)-N-[3-oxo-3-(propan-2-ylamino)propyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 55599770
1-(3-fluorophenyl)-N-methyl-N-piperidin-4-yl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride
CID 119442904
1-(3-fluorophenyl)-5-thiophen-2-yl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,2,4-triazole-3-carboxamide
CID 55732375
[1-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperidin-4-yl]-phenylmethanone
CID 33179880
N-[2-(aminomethyl)cyclopentyl]-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 119602980
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 55512797
N-[[3-(cyclopropanecarbonylamino)phenyl]methyl]-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 46510714

Frequently Asked Questions

What is the IUPAC name of N'-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]-4-oxo-3H-phthalazine-1-carbohydrazide?
The IUPAC name of N'-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]-4-oxo-3H-phthalazine-1-carbohydrazide (CID 31700377) is N'-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]-4-oxo-3H-phthalazine-1-carbohydrazide.
What is the SMILES notation for N'-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]-4-oxo-3H-phthalazine-1-carbohydrazide?
The canonical SMILES for N'-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]-4-oxo-3H-phthalazine-1-carbohydrazide is O=C(NNC(=O)c1n[nH]c(=O)c2ccccc12)c1nc(-c2cccs2)n(-c2cccc(F)c2)n1.
What is the InChIKey of N'-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]-4-oxo-3H-phthalazine-1-carbohydrazide?
The InChIKey is QJCQBMIOMWDVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14FN7O3S/c23-12-5-3-6-13(11-12)30-19(16-9-4-10-34-16)24-18(29-30)22(33)28-27-21(32)17-14-7-1-2-8-15(14)20(31)26-25-17/h1-11H,(H,26,31)(H,27,32)(H,28,33).
What are the key properties of N'-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]-4-oxo-3H-phthalazine-1-carbohydrazide?
N'-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]-4-oxo-3H-phthalazine-1-carbohydrazide has a molecular weight of 475.47 g/mol, XLogP of 2.45, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]-4-oxo-3H-phthalazine-1-carbohydrazide is sourced from PubChem (CID 31700377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).