2-[[5-cyclohexyl-4-[(Z)-(3-fluorophenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetate

C17H18FN4O2S- — CID 7831325

IUPAC2-[[5-cyclohexyl-4-[(Z)-(3-fluorophenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESO=C([O-])CSc1nnc(C2CCCCC2)n1/N=C\c1cccc(F)c1
InChIInChI=1S/C17H19FN4O2S/c18-14-8-4-5-12(9-14)10-19-22-16(13-6-2-1-3-7-13)20-21-17(22)25-11-15(23)24/h4-5,8-10,13H,1-3,6-7,11H2,(H,23,24)/p-1/b19-10-
InChIKeyCDZARDFPXRMCCW-GRSHGNNSSA-M
MW361.42 g/mol
LogP2.19
Rot. Bonds6

About 2-[[5-cyclohexyl-4-[(Z)-(3-fluorophenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetate

2-[[5-cyclohexyl-4-[(Z)-(3-fluorophenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 7831325) has the molecular formula C17H18FN4O2S- and a molecular weight of 361.42 g/mol. Its IUPAC name is 2-[[5-cyclohexyl-4-[(Z)-(3-fluorophenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Name2-[[5-cyclohexyl-4-[(Z)-(3-fluorophenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID7831325
Molecular FormulaC17H18FN4O2S-
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Name2-[[5-cyclohexyl-4-[(Z)-(3-fluorophenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESO=C([O-])CSc1nnc(C2CCCCC2)n1/N=C\c1cccc(F)c1
InChIInChI=1S/C17H19FN4O2S/c18-14-8-4-5-12(9-14)10-19-22-16(13-6-2-1-3-7-13)20-21-17(22)25-11-15(23)24/h4-5,8-10,13H,1-3,6-7,11H2,(H,23,24)/p-1/b19-10-
InChIKeyCDZARDFPXRMCCW-GRSHGNNSSA-M
XLogP2.19
TPSA83.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[5-cyclohexyl-4-[(Z)-(3-fluorophenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

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Related Compounds

2-[[5-cyclohexyl-4-[(Z)-naphthalen-2-ylmethylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 9240645
2-[[5-cyclohexyl-4-[(Z)-(3-methylphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 9240555
2-[[4-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 135557650
2-[[5-cyclohexyl-4-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 9240155
2-[[4-[(Z)-(4-tert-butylphenyl)methylideneamino]-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 9240608
2-[[4-(3-chlorophenyl)-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 6969999
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-[[4-[(Z)-(4-butoxyphenyl)methylideneamino]-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 9240329
2-[[5-cyclohexyl-4-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 9240258
2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 7907956
2-[(5-cyclohexyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
CID 7267733
3-cyclopropyl-4-[(Z)-(3-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9358177

Frequently Asked Questions

What is the IUPAC name of 2-[[5-cyclohexyl-4-[(Z)-(3-fluorophenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of 2-[[5-cyclohexyl-4-[(Z)-(3-fluorophenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 7831325) is 2-[[5-cyclohexyl-4-[(Z)-(3-fluorophenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for 2-[[5-cyclohexyl-4-[(Z)-(3-fluorophenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for 2-[[5-cyclohexyl-4-[(Z)-(3-fluorophenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetate is O=C([O-])CSc1nnc(C2CCCCC2)n1/N=C\c1cccc(F)c1.
What is the InChIKey of 2-[[5-cyclohexyl-4-[(Z)-(3-fluorophenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is CDZARDFPXRMCCW-GRSHGNNSSA-M. The full InChI is InChI=1S/C17H19FN4O2S/c18-14-8-4-5-12(9-14)10-19-22-16(13-6-2-1-3-7-13)20-21-17(22)25-11-15(23)24/h4-5,8-10,13H,1-3,6-7,11H2,(H,23,24)/p-1/b19-10-.
What are the key properties of 2-[[5-cyclohexyl-4-[(Z)-(3-fluorophenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetate?
2-[[5-cyclohexyl-4-[(Z)-(3-fluorophenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 361.42 g/mol, XLogP of 2.19, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-cyclohexyl-4-[(Z)-(3-fluorophenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 7831325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).