2-[[5-cyclohexyl-4-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C18H20F2N4O3S — CID 9240258

IUPAC2-[[5-cyclohexyl-4-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(C2CCCCC2)n1/N=C\c1ccccc1OC(F)F
InChIInChI=1S/C18H20F2N4O3S/c19-17(20)27-14-9-5-4-8-13(14)10-21-24-16(12-6-2-1-3-7-12)22-23-18(24)28-11-15(25)26/h4-5,8-10,12,17H,1-3,6-7,11H2,(H,25,26)/b21-10-
InChIKeyCVSJCDLQXVKISR-FBHDLOMBSA-N
MW410.45 g/mol
LogP3.99
Rot. Bonds8

About 2-[[5-cyclohexyl-4-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-cyclohexyl-4-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 9240258) has the molecular formula C18H20F2N4O3S and a molecular weight of 410.45 g/mol. Its IUPAC name is 2-[[5-cyclohexyl-4-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-cyclohexyl-4-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID9240258
Molecular FormulaC18H20F2N4O3S
Molecular Weight410.45 g/mol
Exact Mass410.12
IUPAC Name2-[[5-cyclohexyl-4-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(C2CCCCC2)n1/N=C\c1ccccc1OC(F)F
InChIInChI=1S/C18H20F2N4O3S/c19-17(20)27-14-9-5-4-8-13(14)10-21-24-16(12-6-2-1-3-7-12)22-23-18(24)28-11-15(25)26/h4-5,8-10,12,17H,1-3,6-7,11H2,(H,25,26)/b21-10-
InChIKeyCVSJCDLQXVKISR-FBHDLOMBSA-N
XLogP3.99
TPSA89.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[[5-cyclohexyl-4-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

2-[[5-cyclohexyl-4-[(Z)-(3-methylphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 9240555
2-[[4-[(Z)-(4-tert-butylphenyl)methylideneamino]-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 9240608
2-[[4-[(Z)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 9240323
2-[[5-cyclohexyl-4-[[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 4844811
2-[[4-[(Z)-(4-butoxyphenyl)methylideneamino]-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 9240329
2-[[5-cyclohexyl-4-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 9240155
2-[[5-cyclohexyl-4-[(Z)-naphthalen-2-ylmethylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 9240645
2-[[5-cyclohexyl-4-[(Z)-(3-fluorophenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7831325
2-[[4-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 135557650
2-cyclohexyl-3-[(2-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
CID 126284648
2-[(5-cyclobutyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 115391713
2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(difluoromethoxy)phenyl]acetamide
CID 2601722

Frequently Asked Questions

What is the IUPAC name of 2-[[5-cyclohexyl-4-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-cyclohexyl-4-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 9240258) is 2-[[5-cyclohexyl-4-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-cyclohexyl-4-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-cyclohexyl-4-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1nnc(C2CCCCC2)n1/N=C\c1ccccc1OC(F)F.
What is the InChIKey of 2-[[5-cyclohexyl-4-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is CVSJCDLQXVKISR-FBHDLOMBSA-N. The full InChI is InChI=1S/C18H20F2N4O3S/c19-17(20)27-14-9-5-4-8-13(14)10-21-24-16(12-6-2-1-3-7-12)22-23-18(24)28-11-15(25)26/h4-5,8-10,12,17H,1-3,6-7,11H2,(H,25,26)/b21-10-.
What are the key properties of 2-[[5-cyclohexyl-4-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-cyclohexyl-4-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 410.45 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-cyclohexyl-4-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 9240258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).