4-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one

C21H17ClN4O2S — CID 2663448

IUPAC4-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
SMILESNn1c(SCc2cc(=O)oc3cc4c(cc23)CCC4)nnc1-c1cccc(Cl)c1
InChIInChI=1S/C21H17ClN4O2S/c22-16-6-2-5-14(7-16)20-24-25-21(26(20)23)29-11-15-10-19(27)28-18-9-13-4-1-3-12(13)8-17(15)18/h2,5-10H,1,3-4,11,23H2
InChIKeyHARWZCXYPPOAQX-UHFFFAOYSA-N
MW424.91 g/mol
LogP4.20
Rot. Bonds4

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

4-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one (PubChem CID 2663448) has the molecular formula C21H17ClN4O2S and a molecular weight of 424.91 g/mol. Its IUPAC name is 4-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one.

Molecular Properties

Compound Name4-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
PubChem CID2663448
Molecular FormulaC21H17ClN4O2S
Molecular Weight424.91 g/mol
Exact Mass424.08
IUPAC Name4-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
SMILESNn1c(SCc2cc(=O)oc3cc4c(cc23)CCC4)nnc1-c1cccc(Cl)c1
InChIInChI=1S/C21H17ClN4O2S/c22-16-6-2-5-14(7-16)20-24-25-21(26(20)23)29-11-15-10-19(27)28-18-9-13-4-1-3-12(13)8-17(15)18/h2,5-10H,1,3-4,11,23H2
InChIKeyHARWZCXYPPOAQX-UHFFFAOYSA-N
XLogP4.20
TPSA86.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.91
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 2633264
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
4-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 26650942
4-[[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 36987537
2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-hydroxypyran-4-one
CID 141333821
4-[[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 2632756
3-(3-chlorophenyl)-5-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 7483735
3-(3-chlorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 938114
1-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one
CID 3944868
4-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 31854489
4-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one
CID 29388495

Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
The IUPAC name of 4-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one (CID 2663448) is 4-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one.
What is the SMILES notation for 4-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
The canonical SMILES for 4-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one is Nn1c(SCc2cc(=O)oc3cc4c(cc23)CCC4)nnc1-c1cccc(Cl)c1.
What is the InChIKey of 4-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
The InChIKey is HARWZCXYPPOAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O2S/c22-16-6-2-5-14(7-16)20-24-25-21(26(20)23)29-11-15-10-19(27)28-18-9-13-4-1-3-12(13)8-17(15)18/h2,5-10H,1,3-4,11,23H2.
What are the key properties of 4-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
4-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one has a molecular weight of 424.91 g/mol, XLogP of 4.20, 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-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one is sourced from PubChem (CID 2663448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).