1-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one

C27H25N3O2S2 — CID 16541662

IUPAC1-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one
SMILESO=c1cc(CSc2nnc(Cc3cccs3)n2C2CCCCC2)c2c(ccc3ccccc32)o1
InChIInChI=1S/C27H25N3O2S2/c31-25-15-19(26-22-11-5-4-7-18(22)12-13-23(26)32-25)17-34-27-29-28-24(16-21-10-6-14-33-21)30(27)20-8-2-1-3-9-20/h4-7,10-15,20H,1-3,8-9,16-17H2
InChIKeyQCJWOJGEYMYHBR-UHFFFAOYSA-N
MW487.65 g/mol
LogP6.99
Rot. Bonds6

About 1-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one

1-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one (PubChem CID 16541662) has the molecular formula C27H25N3O2S2 and a molecular weight of 487.65 g/mol. Its IUPAC name is 1-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one.

Molecular Properties

Compound Name1-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one
PubChem CID16541662
Molecular FormulaC27H25N3O2S2
Molecular Weight487.65 g/mol
Exact Mass487.14
IUPAC Name1-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one
SMILESO=c1cc(CSc2nnc(Cc3cccs3)n2C2CCCCC2)c2c(ccc3ccccc32)o1
InChIInChI=1S/C27H25N3O2S2/c31-25-15-19(26-22-11-5-4-7-18(22)12-13-23(26)32-25)17-34-27-29-28-24(16-21-10-6-14-33-21)30(27)20-8-2-1-3-9-20/h4-7,10-15,20H,1-3,8-9,16-17H2
InChIKeyQCJWOJGEYMYHBR-UHFFFAOYSA-N
XLogP6.99
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.65
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one?
The IUPAC name of 1-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one (CID 16541662) is 1-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one.
What is the SMILES notation for 1-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one?
The canonical SMILES for 1-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one is O=c1cc(CSc2nnc(Cc3cccs3)n2C2CCCCC2)c2c(ccc3ccccc32)o1.
What is the InChIKey of 1-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one?
The InChIKey is QCJWOJGEYMYHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O2S2/c31-25-15-19(26-22-11-5-4-7-18(22)12-13-23(26)32-25)17-34-27-29-28-24(16-21-10-6-14-33-21)30(27)20-8-2-1-3-9-20/h4-7,10-15,20H,1-3,8-9,16-17H2.
What are the key properties of 1-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one?
1-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one has a molecular weight of 487.65 g/mol, XLogP of 6.99, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one is sourced from PubChem (CID 16541662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).