4-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one

C20H16Cl2N4O2S — CID 3654323

IUPAC4-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one
SMILESCc1ccc2c(CSc3nnc(-c4ccc(Cl)cc4Cl)n3N)cc(=O)oc2c1C
InChIInChI=1S/C20H16Cl2N4O2S/c1-10-3-5-14-12(7-17(27)28-18(14)11(10)2)9-29-20-25-24-19(26(20)23)15-6-4-13(21)8-16(15)22/h3-8H,9,23H2,1-2H3
InChIKeyILDYAGXTJWFBLF-UHFFFAOYSA-N
MW447.35 g/mol
LogP4.98
Rot. Bonds4

About 4-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one

4-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one (PubChem CID 3654323) has the molecular formula C20H16Cl2N4O2S and a molecular weight of 447.35 g/mol. Its IUPAC name is 4-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one.

Molecular Properties

Compound Name4-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one
PubChem CID3654323
Molecular FormulaC20H16Cl2N4O2S
Molecular Weight447.35 g/mol
Exact Mass446.04
IUPAC Name4-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one
SMILESCc1ccc2c(CSc3nnc(-c4ccc(Cl)cc4Cl)n3N)cc(=O)oc2c1C
InChIInChI=1S/C20H16Cl2N4O2S/c1-10-3-5-14-12(7-17(27)28-18(14)11(10)2)9-29-20-25-24-19(26(20)23)15-6-4-13(21)8-16(15)22/h3-8H,9,23H2,1-2H3
InChIKeyILDYAGXTJWFBLF-UHFFFAOYSA-N
XLogP4.98
TPSA86.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.35
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one with MolForge

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Related Compounds

4-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one
CID 3376016
4-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
CID 18226247
4-[(5-chloro-2-pyridinyl)sulfanylmethyl]-7,8-dimethylchromen-2-one
CID 112815626
1-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one
CID 3944868
4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one
CID 112782028
4-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one
CID 4283685
4-[(6-chloro-1H-benzimidazol-2-yl)sulfanylmethyl]-7,8-dimethylchromen-2-one
CID 4574638
4-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one
CID 29388495
4-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
CID 18231126
7,8-dimethyl-4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one
CID 4814265
3-(2,4-dichlorophenyl)-5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 46786619
4-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
CID 43018964

Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one?
The IUPAC name of 4-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one (CID 3654323) is 4-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one.
What is the SMILES notation for 4-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one?
The canonical SMILES for 4-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one is Cc1ccc2c(CSc3nnc(-c4ccc(Cl)cc4Cl)n3N)cc(=O)oc2c1C.
What is the InChIKey of 4-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one?
The InChIKey is ILDYAGXTJWFBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N4O2S/c1-10-3-5-14-12(7-17(27)28-18(14)11(10)2)9-29-20-25-24-19(26(20)23)15-6-4-13(21)8-16(15)22/h3-8H,9,23H2,1-2H3.
What are the key properties of 4-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one?
4-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one has a molecular weight of 447.35 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one is sourced from PubChem (CID 3654323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).