1-(3-fluorophenyl)-N'-(1H-pyrrole-2-carbonyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbohydrazide

C18H13FN6O2S — CID 78839548

IUPAC1-(3-fluorophenyl)-N'-(1H-pyrrole-2-carbonyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbohydrazide
SMILESO=C(NNC(=O)c1ccc[nH]1)c1nc(-c2cccs2)n(-c2cccc(F)c2)n1
InChIInChI=1S/C18H13FN6O2S/c19-11-4-1-5-12(10-11)25-16(14-7-3-9-28-14)21-15(24-25)18(27)23-22-17(26)13-6-2-8-20-13/h1-10,20H,(H,22,26)(H,23,27)
InChIKeyCCEHARRBBSQMDB-UHFFFAOYSA-N
MW396.41 g/mol
LogP2.54
Rot. Bonds4

About 1-(3-fluorophenyl)-N'-(1H-pyrrole-2-carbonyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbohydrazide

1-(3-fluorophenyl)-N'-(1H-pyrrole-2-carbonyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbohydrazide (PubChem CID 78839548) has the molecular formula C18H13FN6O2S and a molecular weight of 396.41 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-N'-(1H-pyrrole-2-carbonyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbohydrazide.

Molecular Properties

Compound Name1-(3-fluorophenyl)-N'-(1H-pyrrole-2-carbonyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbohydrazide
PubChem CID78839548
Molecular FormulaC18H13FN6O2S
Molecular Weight396.41 g/mol
Exact Mass396.08
IUPAC Name1-(3-fluorophenyl)-N'-(1H-pyrrole-2-carbonyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbohydrazide
SMILESO=C(NNC(=O)c1ccc[nH]1)c1nc(-c2cccs2)n(-c2cccc(F)c2)n1
InChIInChI=1S/C18H13FN6O2S/c19-11-4-1-5-12(10-11)25-16(14-7-3-9-28-14)21-15(24-25)18(27)23-22-17(26)13-6-2-8-20-13/h1-10,20H,(H,22,26)(H,23,27)
InChIKeyCCEHARRBBSQMDB-UHFFFAOYSA-N
XLogP2.54
TPSA104.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]-4-oxo-3H-phthalazine-1-carbohydrazide
CID 31700377
N-[2-(diethylamino)ethyl]-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 55515617
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
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-(2-piperidin-3-ylethyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride
CID 119557320
1-(3-fluorophenyl)-N-methoxy-N-methyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 46545747
N-[3-(butan-2-ylamino)-3-oxopropyl]-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 55948552
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
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

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-N'-(1H-pyrrole-2-carbonyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbohydrazide?
The IUPAC name of 1-(3-fluorophenyl)-N'-(1H-pyrrole-2-carbonyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbohydrazide (CID 78839548) is 1-(3-fluorophenyl)-N'-(1H-pyrrole-2-carbonyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbohydrazide.
What is the SMILES notation for 1-(3-fluorophenyl)-N'-(1H-pyrrole-2-carbonyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbohydrazide?
The canonical SMILES for 1-(3-fluorophenyl)-N'-(1H-pyrrole-2-carbonyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbohydrazide is O=C(NNC(=O)c1ccc[nH]1)c1nc(-c2cccs2)n(-c2cccc(F)c2)n1.
What is the InChIKey of 1-(3-fluorophenyl)-N'-(1H-pyrrole-2-carbonyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbohydrazide?
The InChIKey is CCEHARRBBSQMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN6O2S/c19-11-4-1-5-12(10-11)25-16(14-7-3-9-28-14)21-15(24-25)18(27)23-22-17(26)13-6-2-8-20-13/h1-10,20H,(H,22,26)(H,23,27).
What are the key properties of 1-(3-fluorophenyl)-N'-(1H-pyrrole-2-carbonyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbohydrazide?
1-(3-fluorophenyl)-N'-(1H-pyrrole-2-carbonyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbohydrazide has a molecular weight of 396.41 g/mol, XLogP of 2.54, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-N'-(1H-pyrrole-2-carbonyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbohydrazide is sourced from PubChem (CID 78839548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).