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

C18H14ClN3O3S — CID 7816366

IUPAC6-chloro-4-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one
SMILESCc1cc2oc(=O)cc(CSc3nnc(-c4ccco4)n3C)c2cc1Cl
InChIInChI=1S/C18H14ClN3O3S/c1-10-6-15-12(8-13(10)19)11(7-16(23)25-15)9-26-18-21-20-17(22(18)2)14-4-3-5-24-14/h3-8H,9H2,1-2H3
InChIKeyMDQYWDYCEUMGAB-UHFFFAOYSA-N
MW387.85 g/mol
LogP4.44
Rot. Bonds4

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

6-chloro-4-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one (PubChem CID 7816366) has the molecular formula C18H14ClN3O3S and a molecular weight of 387.85 g/mol. Its IUPAC name is 6-chloro-4-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one.

Molecular Properties

Compound Name6-chloro-4-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one
PubChem CID7816366
Molecular FormulaC18H14ClN3O3S
Molecular Weight387.85 g/mol
Exact Mass387.04
IUPAC Name6-chloro-4-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one
SMILESCc1cc2oc(=O)cc(CSc3nnc(-c4ccco4)n3C)c2cc1Cl
InChIInChI=1S/C18H14ClN3O3S/c1-10-6-15-12(8-13(10)19)11(7-16(23)25-15)9-26-18-21-20-17(22(18)2)14-4-3-5-24-14/h3-8H,9H2,1-2H3
InChIKeyMDQYWDYCEUMGAB-UHFFFAOYSA-N
XLogP4.44
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.85
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-chloro-4-[[5-(furan-2-yl)-4-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-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 41424832
6,7-dimethyl-4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 7815216
6-chloro-7-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)chromen-2-one
CID 7558337
2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3-methylquinazolin-4-one
CID 35861110
6-chloro-4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one
CID 16505702
6-chloro-7-ethyl-4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 112784951
4-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 7273244
6-chloro-4-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one
CID 30114047
6-chloro-7-methyl-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]chromen-2-one
CID 7465426
4-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one
CID 16513587
3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
CID 936750
4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 30194935

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one?
The IUPAC name of 6-chloro-4-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one (CID 7816366) is 6-chloro-4-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one.
What is the SMILES notation for 6-chloro-4-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one?
The canonical SMILES for 6-chloro-4-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one is Cc1cc2oc(=O)cc(CSc3nnc(-c4ccco4)n3C)c2cc1Cl.
What is the InChIKey of 6-chloro-4-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one?
The InChIKey is MDQYWDYCEUMGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O3S/c1-10-6-15-12(8-13(10)19)11(7-16(23)25-15)9-26-18-21-20-17(22(18)2)14-4-3-5-24-14/h3-8H,9H2,1-2H3.
What are the key properties of 6-chloro-4-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one?
6-chloro-4-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one has a molecular weight of 387.85 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one is sourced from PubChem (CID 7816366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).