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

C24H18ClFN6O3 — CID 57378622

IUPACN'-[(E)-3-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]prop-2-enoyl]-2-methoxypyridine-4-carbohydrazide
SMILESCOc1cc(C(=O)NNC(=O)/C=C/c2nnc(-c3ccc(F)cc3)n2-c2ccccc2Cl)ccn1
InChIInChI=1S/C24H18ClFN6O3/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/h2-14H,1H3,(H,29,33)(H,31,34)/b11-10+
InChIKeyWPHDOELFVPAOBN-ZHACJKMWSA-N
MW492.90 g/mol
LogP3.60
Rot. Bonds6

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

N'-[(E)-3-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]prop-2-enoyl]-2-methoxypyridine-4-carbohydrazide (PubChem CID 57378622) has the molecular formula C24H18ClFN6O3 and a molecular weight of 492.90 g/mol. Its IUPAC name is N'-[(E)-3-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]prop-2-enoyl]-2-methoxypyridine-4-carbohydrazide.

Molecular Properties

Compound NameN'-[(E)-3-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]prop-2-enoyl]-2-methoxypyridine-4-carbohydrazide
PubChem CID57378622
Molecular FormulaC24H18ClFN6O3
Molecular Weight492.90 g/mol
Exact Mass492.11
IUPAC NameN'-[(E)-3-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]prop-2-enoyl]-2-methoxypyridine-4-carbohydrazide
SMILESCOc1cc(C(=O)NNC(=O)/C=C/c2nnc(-c3ccc(F)cc3)n2-c2ccccc2Cl)ccn1
InChIInChI=1S/C24H18ClFN6O3/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/h2-14H,1H3,(H,29,33)(H,31,34)/b11-10+
InChIKeyWPHDOELFVPAOBN-ZHACJKMWSA-N
XLogP3.60
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.90
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(E)-3-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]prop-2-enoyl]-2-methoxypyridine-4-carbohydrazide?
The IUPAC name of N'-[(E)-3-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]prop-2-enoyl]-2-methoxypyridine-4-carbohydrazide (CID 57378622) is N'-[(E)-3-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]prop-2-enoyl]-2-methoxypyridine-4-carbohydrazide.
What is the SMILES notation for N'-[(E)-3-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]prop-2-enoyl]-2-methoxypyridine-4-carbohydrazide?
The canonical SMILES for N'-[(E)-3-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]prop-2-enoyl]-2-methoxypyridine-4-carbohydrazide is COc1cc(C(=O)NNC(=O)/C=C/c2nnc(-c3ccc(F)cc3)n2-c2ccccc2Cl)ccn1.
What is the InChIKey of N'-[(E)-3-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]prop-2-enoyl]-2-methoxypyridine-4-carbohydrazide?
The InChIKey is WPHDOELFVPAOBN-ZHACJKMWSA-N. The full InChI is InChI=1S/C24H18ClFN6O3/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/h2-14H,1H3,(H,29,33)(H,31,34)/b11-10+.
What are the key properties of N'-[(E)-3-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]prop-2-enoyl]-2-methoxypyridine-4-carbohydrazide?
N'-[(E)-3-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]prop-2-enoyl]-2-methoxypyridine-4-carbohydrazide has a molecular weight of 492.90 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-3-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]prop-2-enoyl]-2-methoxypyridine-4-carbohydrazide is sourced from PubChem (CID 57378622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).