4-methyl-7-[4-(phenylsulfanylmethyl)triazol-1-yl]chromen-2-one

C19H15N3O2S — CID 122192681

IUPAC4-methyl-7-[4-(phenylsulfanylmethyl)triazol-1-yl]chromen-2-one
SMILESCc1cc(=O)oc2cc(-n3cc(CSc4ccccc4)nn3)ccc12
InChIInChI=1S/C19H15N3O2S/c1-13-9-19(23)24-18-10-15(7-8-17(13)18)22-11-14(20-21-22)12-25-16-5-3-2-4-6-16/h2-11H,12H2,1H3
InChIKeyYVLSMICQQJATAG-UHFFFAOYSA-N
MW349.42 g/mol
LogP3.97
Rot. Bonds4

About 4-methyl-7-[4-(phenylsulfanylmethyl)triazol-1-yl]chromen-2-one

4-methyl-7-[4-(phenylsulfanylmethyl)triazol-1-yl]chromen-2-one (PubChem CID 122192681) has the molecular formula C19H15N3O2S and a molecular weight of 349.42 g/mol. Its IUPAC name is 4-methyl-7-[4-(phenylsulfanylmethyl)triazol-1-yl]chromen-2-one.

Molecular Properties

Compound Name4-methyl-7-[4-(phenylsulfanylmethyl)triazol-1-yl]chromen-2-one
PubChem CID122192681
Molecular FormulaC19H15N3O2S
Molecular Weight349.42 g/mol
Exact Mass349.09
IUPAC Name4-methyl-7-[4-(phenylsulfanylmethyl)triazol-1-yl]chromen-2-one
SMILESCc1cc(=O)oc2cc(-n3cc(CSc4ccccc4)nn3)ccc12
InChIInChI=1S/C19H15N3O2S/c1-13-9-19(23)24-18-10-15(7-8-17(13)18)22-11-14(20-21-22)12-25-16-5-3-2-4-6-16/h2-11H,12H2,1H3
InChIKeyYVLSMICQQJATAG-UHFFFAOYSA-N
XLogP3.97
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methyl-7-[4-(phenylsulfanylmethyl)triazol-1-yl]chromen-2-one?
The IUPAC name of 4-methyl-7-[4-(phenylsulfanylmethyl)triazol-1-yl]chromen-2-one (CID 122192681) is 4-methyl-7-[4-(phenylsulfanylmethyl)triazol-1-yl]chromen-2-one.
What is the SMILES notation for 4-methyl-7-[4-(phenylsulfanylmethyl)triazol-1-yl]chromen-2-one?
The canonical SMILES for 4-methyl-7-[4-(phenylsulfanylmethyl)triazol-1-yl]chromen-2-one is Cc1cc(=O)oc2cc(-n3cc(CSc4ccccc4)nn3)ccc12.
What is the InChIKey of 4-methyl-7-[4-(phenylsulfanylmethyl)triazol-1-yl]chromen-2-one?
The InChIKey is YVLSMICQQJATAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O2S/c1-13-9-19(23)24-18-10-15(7-8-17(13)18)22-11-14(20-21-22)12-25-16-5-3-2-4-6-16/h2-11H,12H2,1H3.
What are the key properties of 4-methyl-7-[4-(phenylsulfanylmethyl)triazol-1-yl]chromen-2-one?
4-methyl-7-[4-(phenylsulfanylmethyl)triazol-1-yl]chromen-2-one has a molecular weight of 349.42 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-[4-(phenylsulfanylmethyl)triazol-1-yl]chromen-2-one is sourced from PubChem (CID 122192681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).