N'-[3-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]prop-2-ynoyl]-2-methoxypyridine-4-carbohydrazide

C24H16ClFN6O3 — CID 57377322

IUPACN'-[3-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]prop-2-ynoyl]-2-methoxypyridine-4-carbohydrazide
SMILESCOc1cc(C(=O)NNC(=O)C#Cc2nnc(-c3ccc(F)cc3)n2-c2ccccc2Cl)ccn1
InChIInChI=1S/C24H16ClFN6O3/c1-35-22-14-16(12-13-27-22)24(34)31-29-21(33)11-10-20-28-30-23(15-6-8-17(26)9-7-15)32(20)19-5-3-2-4-18(19)25/h2-9,12-14H,1H3,(H,29,33)(H,31,34)
InChIKeyYTEPAMAQOSJZRT-UHFFFAOYSA-N
MW490.88 g/mol
LogP2.94
Rot. Bonds4

About N'-[3-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]prop-2-ynoyl]-2-methoxypyridine-4-carbohydrazide

N'-[3-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]prop-2-ynoyl]-2-methoxypyridine-4-carbohydrazide (PubChem CID 57377322) has the molecular formula C24H16ClFN6O3 and a molecular weight of 490.88 g/mol. Its IUPAC name is N'-[3-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]prop-2-ynoyl]-2-methoxypyridine-4-carbohydrazide.

Molecular Properties

Compound NameN'-[3-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]prop-2-ynoyl]-2-methoxypyridine-4-carbohydrazide
PubChem CID57377322
Molecular FormulaC24H16ClFN6O3
Molecular Weight490.88 g/mol
Exact Mass490.10
IUPAC NameN'-[3-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]prop-2-ynoyl]-2-methoxypyridine-4-carbohydrazide
SMILESCOc1cc(C(=O)NNC(=O)C#Cc2nnc(-c3ccc(F)cc3)n2-c2ccccc2Cl)ccn1
InChIInChI=1S/C24H16ClFN6O3/c1-35-22-14-16(12-13-27-22)24(34)31-29-21(33)11-10-20-28-30-23(15-6-8-17(26)9-7-15)32(20)19-5-3-2-4-18(19)25/h2-9,12-14H,1H3,(H,29,33)(H,31,34)
InChIKeyYTEPAMAQOSJZRT-UHFFFAOYSA-N
XLogP2.94
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.88
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[3-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]prop-2-ynoyl]-2-methoxypyridine-4-carbohydrazide?
The IUPAC name of N'-[3-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]prop-2-ynoyl]-2-methoxypyridine-4-carbohydrazide (CID 57377322) is N'-[3-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]prop-2-ynoyl]-2-methoxypyridine-4-carbohydrazide.
What is the SMILES notation for N'-[3-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]prop-2-ynoyl]-2-methoxypyridine-4-carbohydrazide?
The canonical SMILES for N'-[3-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]prop-2-ynoyl]-2-methoxypyridine-4-carbohydrazide is COc1cc(C(=O)NNC(=O)C#Cc2nnc(-c3ccc(F)cc3)n2-c2ccccc2Cl)ccn1.
What is the InChIKey of N'-[3-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]prop-2-ynoyl]-2-methoxypyridine-4-carbohydrazide?
The InChIKey is YTEPAMAQOSJZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClFN6O3/c1-35-22-14-16(12-13-27-22)24(34)31-29-21(33)11-10-20-28-30-23(15-6-8-17(26)9-7-15)32(20)19-5-3-2-4-18(19)25/h2-9,12-14H,1H3,(H,29,33)(H,31,34).
What are the key properties of N'-[3-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]prop-2-ynoyl]-2-methoxypyridine-4-carbohydrazide?
N'-[3-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]prop-2-ynoyl]-2-methoxypyridine-4-carbohydrazide has a molecular weight of 490.88 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]prop-2-ynoyl]-2-methoxypyridine-4-carbohydrazide is sourced from PubChem (CID 57377322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).