N'-[3-[4-[2-chloro-4-(trifluoromethoxy)phenyl]-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]prop-2-enoyl]-2-methoxypyridine-4-carbohydrazide

C25H19ClF3N7O6S — CID 67960384

IUPACN'-[3-[4-[2-chloro-4-(trifluoromethoxy)phenyl]-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]prop-2-enoyl]-2-methoxypyridine-4-carbohydrazide
SMILESCOc1cc(C(=O)NNC(=O)C=Cc2nnc(-c3ccc(S(C)(=O)=O)cn3)n2-c2ccc(OC(F)(F)F)cc2Cl)ccn1
InChIInChI=1S/C25H19ClF3N7O6S/c1-41-22-11-14(9-10-30-22)24(38)35-33-21(37)8-7-20-32-34-23(18-5-4-16(13-31-18)43(2,39)40)36(20)19-6-3-15(12-17(19)26)42-25(27,28)29/h3-13H,1-2H3,(H,33,37)(H,35,38)
InChIKeySSCGSVZVVFNVJB-UHFFFAOYSA-N
MW637.98 g/mol
LogP3.16
Rot. Bonds8

About N'-[3-[4-[2-chloro-4-(trifluoromethoxy)phenyl]-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]prop-2-enoyl]-2-methoxypyridine-4-carbohydrazide

N'-[3-[4-[2-chloro-4-(trifluoromethoxy)phenyl]-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]prop-2-enoyl]-2-methoxypyridine-4-carbohydrazide (PubChem CID 67960384) has the molecular formula C25H19ClF3N7O6S and a molecular weight of 637.98 g/mol. Its IUPAC name is N'-[3-[4-[2-chloro-4-(trifluoromethoxy)phenyl]-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]prop-2-enoyl]-2-methoxypyridine-4-carbohydrazide.

Molecular Properties

Compound NameN'-[3-[4-[2-chloro-4-(trifluoromethoxy)phenyl]-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]prop-2-enoyl]-2-methoxypyridine-4-carbohydrazide
PubChem CID67960384
Molecular FormulaC25H19ClF3N7O6S
Molecular Weight637.98 g/mol
Exact Mass637.08
IUPAC NameN'-[3-[4-[2-chloro-4-(trifluoromethoxy)phenyl]-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]prop-2-enoyl]-2-methoxypyridine-4-carbohydrazide
SMILESCOc1cc(C(=O)NNC(=O)C=Cc2nnc(-c3ccc(S(C)(=O)=O)cn3)n2-c2ccc(OC(F)(F)F)cc2Cl)ccn1
InChIInChI=1S/C25H19ClF3N7O6S/c1-41-22-11-14(9-10-30-22)24(38)35-33-21(37)8-7-20-32-34-23(18-5-4-16(13-31-18)43(2,39)40)36(20)19-6-3-15(12-17(19)26)42-25(27,28)29/h3-13H,1-2H3,(H,33,37)(H,35,38)
InChIKeySSCGSVZVVFNVJB-UHFFFAOYSA-N
XLogP3.16
TPSA167.29 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.98
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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'-[3-[4-[2-chloro-4-(trifluoromethoxy)phenyl]-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]prop-2-enoyl]-2-methoxypyridine-4-carbohydrazide?
The IUPAC name of N'-[3-[4-[2-chloro-4-(trifluoromethoxy)phenyl]-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]prop-2-enoyl]-2-methoxypyridine-4-carbohydrazide (CID 67960384) is N'-[3-[4-[2-chloro-4-(trifluoromethoxy)phenyl]-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]prop-2-enoyl]-2-methoxypyridine-4-carbohydrazide.
What is the SMILES notation for N'-[3-[4-[2-chloro-4-(trifluoromethoxy)phenyl]-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]prop-2-enoyl]-2-methoxypyridine-4-carbohydrazide?
The canonical SMILES for N'-[3-[4-[2-chloro-4-(trifluoromethoxy)phenyl]-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]prop-2-enoyl]-2-methoxypyridine-4-carbohydrazide is COc1cc(C(=O)NNC(=O)C=Cc2nnc(-c3ccc(S(C)(=O)=O)cn3)n2-c2ccc(OC(F)(F)F)cc2Cl)ccn1.
What is the InChIKey of N'-[3-[4-[2-chloro-4-(trifluoromethoxy)phenyl]-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]prop-2-enoyl]-2-methoxypyridine-4-carbohydrazide?
The InChIKey is SSCGSVZVVFNVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF3N7O6S/c1-41-22-11-14(9-10-30-22)24(38)35-33-21(37)8-7-20-32-34-23(18-5-4-16(13-31-18)43(2,39)40)36(20)19-6-3-15(12-17(19)26)42-25(27,28)29/h3-13H,1-2H3,(H,33,37)(H,35,38).
What are the key properties of N'-[3-[4-[2-chloro-4-(trifluoromethoxy)phenyl]-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]prop-2-enoyl]-2-methoxypyridine-4-carbohydrazide?
N'-[3-[4-[2-chloro-4-(trifluoromethoxy)phenyl]-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]prop-2-enoyl]-2-methoxypyridine-4-carbohydrazide has a molecular weight of 637.98 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[4-[2-chloro-4-(trifluoromethoxy)phenyl]-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]prop-2-enoyl]-2-methoxypyridine-4-carbohydrazide is sourced from PubChem (CID 67960384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).