4-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one

C19H18N4O3S — CID 29388495

IUPAC4-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one
SMILESCc1cc2oc(=O)cc(CSc3nnc(-c4ccoc4C)n3N)c2cc1C
InChIInChI=1S/C19H18N4O3S/c1-10-6-15-13(8-17(24)26-16(15)7-11(10)2)9-27-19-22-21-18(23(19)20)14-4-5-25-12(14)3/h4-8H,9,20H2,1-3H3
InChIKeyCBKRWBSDFRHXLX-UHFFFAOYSA-N
MW382.45 g/mol
LogP3.58
Rot. Bonds4

About 4-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one

4-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one (PubChem CID 29388495) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is 4-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one.

Molecular Properties

Compound Name4-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one
PubChem CID29388495
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC Name4-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one
SMILESCc1cc2oc(=O)cc(CSc3nnc(-c4ccoc4C)n3N)c2cc1C
InChIInChI=1S/C19H18N4O3S/c1-10-6-15-13(8-17(24)26-16(15)7-11(10)2)9-27-19-22-21-18(23(19)20)14-4-5-25-12(14)3/h4-8H,9,20H2,1-3H3
InChIKeyCBKRWBSDFRHXLX-UHFFFAOYSA-N
XLogP3.58
TPSA100.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one with MolForge

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Related Compounds

7-ethyl-4-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 7651686
6,7-dimethyl-4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 7815216
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
4-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-ethylchromen-2-one
CID 47094097
3-(2-methylfuran-3-yl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 51141220
6-chloro-4-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one
CID 7816366
4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one
CID 18282850
4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7-dimethylchromen-2-one
CID 4815255
1-[2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione
CID 35360844
6,7-dimethyl-4-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 7360205
4-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-ethylchromen-2-one
CID 7989534
4-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one
CID 3654323

Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one?
The IUPAC name of 4-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one (CID 29388495) is 4-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one.
What is the SMILES notation for 4-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one?
The canonical SMILES for 4-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one is Cc1cc2oc(=O)cc(CSc3nnc(-c4ccoc4C)n3N)c2cc1C.
What is the InChIKey of 4-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one?
The InChIKey is CBKRWBSDFRHXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S/c1-10-6-15-13(8-17(24)26-16(15)7-11(10)2)9-27-19-22-21-18(23(19)20)14-4-5-25-12(14)3/h4-8H,9,20H2,1-3H3.
What are the key properties of 4-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one?
4-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one has a molecular weight of 382.45 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one is sourced from PubChem (CID 29388495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).