3-(1-methyltetrazol-5-yl)sulfanylchromen-2-one

C11H8N4O2S — CID 134065334

IUPAC3-(1-methyltetrazol-5-yl)sulfanylchromen-2-one
SMILESCn1nnnc1Sc1cc2ccccc2oc1=O
InChIInChI=1S/C11H8N4O2S/c1-15-11(12-13-14-15)18-9-6-7-4-2-3-5-8(7)17-10(9)16/h2-6H,1H3
InChIKeyWLPMFDQFKKYRFG-UHFFFAOYSA-N
MW260.28 g/mol
LogP1.47
Rot. Bonds2

About 3-(1-methyltetrazol-5-yl)sulfanylchromen-2-one

3-(1-methyltetrazol-5-yl)sulfanylchromen-2-one (PubChem CID 134065334) has the molecular formula C11H8N4O2S and a molecular weight of 260.28 g/mol. Its IUPAC name is 3-(1-methyltetrazol-5-yl)sulfanylchromen-2-one.

Molecular Properties

Compound Name3-(1-methyltetrazol-5-yl)sulfanylchromen-2-one
PubChem CID134065334
Molecular FormulaC11H8N4O2S
Molecular Weight260.28 g/mol
Exact Mass260.04
IUPAC Name3-(1-methyltetrazol-5-yl)sulfanylchromen-2-one
SMILESCn1nnnc1Sc1cc2ccccc2oc1=O
InChIInChI=1S/C11H8N4O2S/c1-15-11(12-13-14-15)18-9-6-7-4-2-3-5-8(7)17-10(9)16/h2-6H,1H3
InChIKeyWLPMFDQFKKYRFG-UHFFFAOYSA-N
XLogP1.47
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.28
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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1-[5-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]ethanone
CID 82971678
3-trimethylsilylchromen-2-one
CID 71378789
3-(1-benzyltriazol-4-yl)chromen-2-one
CID 71541027
3-[2-(azepan-1-yl)ethylsulfanyl]chromen-2-one
CID 134066933
2-chloro-6-(1-methyltetrazol-5-yl)sulfanylbenzaldehyde
CID 63802351
3-[5-(1-benzofuran-2-yl)tetrazol-1-yl]butanoic acid
CID 66041230
3-[5-(1-benzofuran-2-yl)tetrazol-1-yl]-2-methylpropanoic acid
CID 66047223
3-[[4-(bromomethyl)triazol-1-yl]methyl]chromen-2-one
CID 102054420
4-amino-3-(1-methyltetrazol-5-yl)sulfanylbenzoic acid
CID 82796064

Frequently Asked Questions

What is the IUPAC name of 3-(1-methyltetrazol-5-yl)sulfanylchromen-2-one?
The IUPAC name of 3-(1-methyltetrazol-5-yl)sulfanylchromen-2-one (CID 134065334) is 3-(1-methyltetrazol-5-yl)sulfanylchromen-2-one.
What is the SMILES notation for 3-(1-methyltetrazol-5-yl)sulfanylchromen-2-one?
The canonical SMILES for 3-(1-methyltetrazol-5-yl)sulfanylchromen-2-one is Cn1nnnc1Sc1cc2ccccc2oc1=O.
What is the InChIKey of 3-(1-methyltetrazol-5-yl)sulfanylchromen-2-one?
The InChIKey is WLPMFDQFKKYRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O2S/c1-15-11(12-13-14-15)18-9-6-7-4-2-3-5-8(7)17-10(9)16/h2-6H,1H3.
What are the key properties of 3-(1-methyltetrazol-5-yl)sulfanylchromen-2-one?
3-(1-methyltetrazol-5-yl)sulfanylchromen-2-one has a molecular weight of 260.28 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyltetrazol-5-yl)sulfanylchromen-2-one is sourced from PubChem (CID 134065334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).