4-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one

C27H28N4O2S — CID 97092288

About 4-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one

4-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one (PubChem CID 97092288) has the molecular formula C27H28N4O2S and a molecular weight of 472.61 g/mol. Its IUPAC name is 4-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one.

Molecular Properties

• Compound Name: 4-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
• PubChem CID: 97092288
• Molecular Formula: C27H28N4O2S
• Molecular Weight: 472.61 g/mol
• Exact Mass: 472.19
• IUPAC Name: 4-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
• SMILES: C[C@@H]1CCCC[C@@H]1n1c(SCc2cc(=O)oc3cc4c(cc23)CCC4)nnc1-c1cccnc1
• InChI: InChI=1S/C27H28N4O2S/c1-17-6-2-3-10-23(17)31-26(20-9-5-11-28-15-20)29-30-27(31)34-16-21-14-25(32)33-24-13-19-8-4-7-18(19)12-22(21)24/h5,9,11-15,17,23H,2-4,6-8,10,16H2,1H3/t17-,23+/m1/s1
• InChIKey: OIKRQLMGYCDNKD-HXOBKFHXSA-N
• XLogP: 5.98
• TPSA: 73.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.61
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?

The IUPAC name of 4-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one (CID 97092288) is 4-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one.

What is the SMILES notation for 4-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?

The canonical SMILES for 4-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one is C[C@@H]1CCCC[C@@H]1n1c(SCc2cc(=O)oc3cc4c(cc23)CCC4)nnc1-c1cccnc1.

What is the InChIKey of 4-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?

The InChIKey is OIKRQLMGYCDNKD-HXOBKFHXSA-N. The full InChI is InChI=1S/C27H28N4O2S/c1-17-6-2-3-10-23(17)31-26(20-9-5-11-28-15-20)29-30-27(31)34-16-21-14-25(32)33-24-13-19-8-4-7-18(19)12-22(21)24/h5,9,11-15,17,23H,2-4,6-8,10,16H2,1H3/t17-,23+/m1/s1.

What are the key properties of 4-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?

4-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one has a molecular weight of 472.61 g/mol, XLogP of 5.98, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one is sourced from PubChem (CID 97092288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).