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

C20H17N5O2S — CID 8902303

IUPAC4-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
SMILESNn1c(SCc2cc(=O)oc3cc4c(cc23)CCC4)nnc1-c1cccnc1
InChIInChI=1S/C20H17N5O2S/c21-25-19(14-5-2-6-22-10-14)23-24-20(25)28-11-15-9-18(26)27-17-8-13-4-1-3-12(13)7-16(15)17/h2,5-10H,1,3-4,11,21H2
InChIKeyGYBCMMOHIFJLAR-UHFFFAOYSA-N
MW391.46 g/mol
LogP2.94
Rot. Bonds4

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

4-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one (PubChem CID 8902303) has the molecular formula C20H17N5O2S and a molecular weight of 391.46 g/mol. Its IUPAC name is 4-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one.

Molecular Properties

Compound Name4-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
PubChem CID8902303
Molecular FormulaC20H17N5O2S
Molecular Weight391.46 g/mol
Exact Mass391.11
IUPAC Name4-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
SMILESNn1c(SCc2cc(=O)oc3cc4c(cc23)CCC4)nnc1-c1cccnc1
InChIInChI=1S/C20H17N5O2S/c21-25-19(14-5-2-6-22-10-14)23-24-20(25)28-11-15-9-18(26)27-17-8-13-4-1-3-12(13)7-16(15)17/h2,5-10H,1,3-4,11,21H2
InChIKeyGYBCMMOHIFJLAR-UHFFFAOYSA-N
XLogP2.94
TPSA99.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
The IUPAC name of 4-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one (CID 8902303) is 4-[(4-amino-5-pyridin-3-yl-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-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
The canonical SMILES for 4-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one is Nn1c(SCc2cc(=O)oc3cc4c(cc23)CCC4)nnc1-c1cccnc1.
What is the InChIKey of 4-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
The InChIKey is GYBCMMOHIFJLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2S/c21-25-19(14-5-2-6-22-10-14)23-24-20(25)28-11-15-9-18(26)27-17-8-13-4-1-3-12(13)7-16(15)17/h2,5-10H,1,3-4,11,21H2.
What are the key properties of 4-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
4-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one has a molecular weight of 391.46 g/mol, XLogP of 2.94, 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-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one is sourced from PubChem (CID 8902303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).