7-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]-3-phenyl-4-propylchromen-2-one

C21H20N4O3S — CID 10740217

IUPAC7-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]-3-phenyl-4-propylchromen-2-one
SMILESCCCc1c(-c2ccccc2)c(=O)oc2cc(OCc3n[nH]c(=S)n3N)ccc12
InChIInChI=1S/C21H20N4O3S/c1-2-6-16-15-10-9-14(27-12-18-23-24-21(29)25(18)22)11-17(15)28-20(26)19(16)13-7-4-3-5-8-13/h3-5,7-11H,2,6,12,22H2,1H3,(H,24,29)
InChIKeyUKQMLJLAWRJDSH-UHFFFAOYSA-N
MW408.48 g/mol
LogP3.96
Rot. Bonds6

About 7-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]-3-phenyl-4-propylchromen-2-one

7-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]-3-phenyl-4-propylchromen-2-one (PubChem CID 10740217) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is 7-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]-3-phenyl-4-propylchromen-2-one.

Molecular Properties

Compound Name7-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]-3-phenyl-4-propylchromen-2-one
PubChem CID10740217
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name7-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]-3-phenyl-4-propylchromen-2-one
SMILESCCCc1c(-c2ccccc2)c(=O)oc2cc(OCc3n[nH]c(=S)n3N)ccc12
InChIInChI=1S/C21H20N4O3S/c1-2-6-16-15-10-9-14(27-12-18-23-24-21(29)25(18)22)11-17(15)28-20(26)19(16)13-7-4-3-5-8-13/h3-5,7-11H,2,6,12,22H2,1H3,(H,24,29)
InChIKeyUKQMLJLAWRJDSH-UHFFFAOYSA-N
XLogP3.96
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]-3-phenyl-4-propylchromen-2-one?
The IUPAC name of 7-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]-3-phenyl-4-propylchromen-2-one (CID 10740217) is 7-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]-3-phenyl-4-propylchromen-2-one.
What is the SMILES notation for 7-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]-3-phenyl-4-propylchromen-2-one?
The canonical SMILES for 7-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]-3-phenyl-4-propylchromen-2-one is CCCc1c(-c2ccccc2)c(=O)oc2cc(OCc3n[nH]c(=S)n3N)ccc12.
What is the InChIKey of 7-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]-3-phenyl-4-propylchromen-2-one?
The InChIKey is UKQMLJLAWRJDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-2-6-16-15-10-9-14(27-12-18-23-24-21(29)25(18)22)11-17(15)28-20(26)19(16)13-7-4-3-5-8-13/h3-5,7-11H,2,6,12,22H2,1H3,(H,24,29).
What are the key properties of 7-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]-3-phenyl-4-propylchromen-2-one?
7-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]-3-phenyl-4-propylchromen-2-one has a molecular weight of 408.48 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]-3-phenyl-4-propylchromen-2-one is sourced from PubChem (CID 10740217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).