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

C21H21N4O2S- — CID 9240645

IUPAC2-[[5-cyclohexyl-4-[(Z)-naphthalen-2-ylmethylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESO=C([O-])CSc1nnc(C2CCCCC2)n1/N=C\c1ccc2ccccc2c1
InChIInChI=1S/C21H22N4O2S/c26-19(27)14-28-21-24-23-20(17-7-2-1-3-8-17)25(21)22-13-15-10-11-16-6-4-5-9-18(16)12-15/h4-6,9-13,17H,1-3,7-8,14H2,(H,26,27)/p-1/b22-13-
InChIKeyVWTJZNNUFCNCJD-XKZIYDEJSA-M
MW393.49 g/mol
LogP3.20
Rot. Bonds6

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

2-[[5-cyclohexyl-4-[(Z)-naphthalen-2-ylmethylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 9240645) has the molecular formula C21H21N4O2S- and a molecular weight of 393.49 g/mol. Its IUPAC name is 2-[[5-cyclohexyl-4-[(Z)-naphthalen-2-ylmethylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Name2-[[5-cyclohexyl-4-[(Z)-naphthalen-2-ylmethylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID9240645
Molecular FormulaC21H21N4O2S-
Molecular Weight393.49 g/mol
Exact Mass393.14
IUPAC Name2-[[5-cyclohexyl-4-[(Z)-naphthalen-2-ylmethylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESO=C([O-])CSc1nnc(C2CCCCC2)n1/N=C\c1ccc2ccccc2c1
InChIInChI=1S/C21H22N4O2S/c26-19(27)14-28-21-24-23-20(17-7-2-1-3-8-17)25(21)22-13-15-10-11-16-6-4-5-9-18(16)12-15/h4-6,9-13,17H,1-3,7-8,14H2,(H,26,27)/p-1/b22-13-
InChIKeyVWTJZNNUFCNCJD-XKZIYDEJSA-M
XLogP3.20
TPSA83.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-cyclohexyl-4-[(Z)-naphthalen-2-ylmethylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of 2-[[5-cyclohexyl-4-[(Z)-naphthalen-2-ylmethylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 9240645) is 2-[[5-cyclohexyl-4-[(Z)-naphthalen-2-ylmethylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for 2-[[5-cyclohexyl-4-[(Z)-naphthalen-2-ylmethylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for 2-[[5-cyclohexyl-4-[(Z)-naphthalen-2-ylmethylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetate is O=C([O-])CSc1nnc(C2CCCCC2)n1/N=C\c1ccc2ccccc2c1.
What is the InChIKey of 2-[[5-cyclohexyl-4-[(Z)-naphthalen-2-ylmethylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is VWTJZNNUFCNCJD-XKZIYDEJSA-M. The full InChI is InChI=1S/C21H22N4O2S/c26-19(27)14-28-21-24-23-20(17-7-2-1-3-8-17)25(21)22-13-15-10-11-16-6-4-5-9-18(16)12-15/h4-6,9-13,17H,1-3,7-8,14H2,(H,26,27)/p-1/b22-13-.
What are the key properties of 2-[[5-cyclohexyl-4-[(Z)-naphthalen-2-ylmethylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetate?
2-[[5-cyclohexyl-4-[(Z)-naphthalen-2-ylmethylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 393.49 g/mol, XLogP of 3.20, 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)-naphthalen-2-ylmethylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 9240645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).