6-chloro-4-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylchromen-2-one

C20H22ClN3O2S — CID 7416827

IUPAC6-chloro-4-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylchromen-2-one
SMILESCc1cc2oc(=O)cc(CSc3nnc(C)n3C3CCCCC3)c2cc1Cl
InChIInChI=1S/C20H22ClN3O2S/c1-12-8-18-16(10-17(12)21)14(9-19(25)26-18)11-27-20-23-22-13(2)24(20)15-6-4-3-5-7-15/h8-10,15H,3-7,11H2,1-2H3
InChIKeyZGMLOYUVLRKJMB-UHFFFAOYSA-N
MW403.94 g/mol
LogP5.45
Rot. Bonds4

About 6-chloro-4-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylchromen-2-one

6-chloro-4-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylchromen-2-one (PubChem CID 7416827) has the molecular formula C20H22ClN3O2S and a molecular weight of 403.94 g/mol. Its IUPAC name is 6-chloro-4-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylchromen-2-one.

Molecular Properties

Compound Name6-chloro-4-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylchromen-2-one
PubChem CID7416827
Molecular FormulaC20H22ClN3O2S
Molecular Weight403.94 g/mol
Exact Mass403.11
IUPAC Name6-chloro-4-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylchromen-2-one
SMILESCc1cc2oc(=O)cc(CSc3nnc(C)n3C3CCCCC3)c2cc1Cl
InChIInChI=1S/C20H22ClN3O2S/c1-12-8-18-16(10-17(12)21)14(9-19(25)26-18)11-27-20-23-22-13(2)24(20)15-6-4-3-5-7-15/h8-10,15H,3-7,11H2,1-2H3
InChIKeyZGMLOYUVLRKJMB-UHFFFAOYSA-N
XLogP5.45
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.94
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-chloro-4-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylchromen-2-one with MolForge

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Related Compounds

6-chloro-7-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)chromen-2-one
CID 7558337
6-chloro-7-methyl-4-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 24601714
4-cyclohexyl-3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole
CID 21373737
6-chloro-4-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylchromen-2-one
CID 8838368
6-chloro-4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one
CID 16505702
6-chloro-4-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one
CID 7816366
4-cyclohexyl-3-[(3,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole
CID 21373738
6-chloro-7-methyl-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]chromen-2-one
CID 7465426
6-chloro-7-methyl-4-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 41424832
6,7-dimethyl-4-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 24591562
6-chloro-4-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one
CID 30114047
2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3-methylquinazolin-4-one
CID 35861110

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylchromen-2-one?
The IUPAC name of 6-chloro-4-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylchromen-2-one (CID 7416827) is 6-chloro-4-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylchromen-2-one.
What is the SMILES notation for 6-chloro-4-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylchromen-2-one?
The canonical SMILES for 6-chloro-4-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylchromen-2-one is Cc1cc2oc(=O)cc(CSc3nnc(C)n3C3CCCCC3)c2cc1Cl.
What is the InChIKey of 6-chloro-4-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylchromen-2-one?
The InChIKey is ZGMLOYUVLRKJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O2S/c1-12-8-18-16(10-17(12)21)14(9-19(25)26-18)11-27-20-23-22-13(2)24(20)15-6-4-3-5-7-15/h8-10,15H,3-7,11H2,1-2H3.
What are the key properties of 6-chloro-4-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylchromen-2-one?
6-chloro-4-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylchromen-2-one has a molecular weight of 403.94 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylchromen-2-one is sourced from PubChem (CID 7416827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).