4-[[1-(3-methylphenyl)tetrazol-5-yl]sulfanylmethyl]morpholine

C13H17N5OS — CID 100818649

IUPAC4-[[1-(3-methylphenyl)tetrazol-5-yl]sulfanylmethyl]morpholine
SMILESCc1cccc(-n2nnnc2SCN2CCOCC2)c1
InChIInChI=1S/C13H17N5OS/c1-11-3-2-4-12(9-11)18-13(14-15-16-18)20-10-17-5-7-19-8-6-17/h2-4,9H,5-8,10H2,1H3
InChIKeyXSXNOTGRQBWZQV-UHFFFAOYSA-N
MW291.38 g/mol
LogP1.35
Rot. Bonds4

About 4-[[1-(3-methylphenyl)tetrazol-5-yl]sulfanylmethyl]morpholine

4-[[1-(3-methylphenyl)tetrazol-5-yl]sulfanylmethyl]morpholine (PubChem CID 100818649) has the molecular formula C13H17N5OS and a molecular weight of 291.38 g/mol. Its IUPAC name is 4-[[1-(3-methylphenyl)tetrazol-5-yl]sulfanylmethyl]morpholine.

Molecular Properties

Compound Name4-[[1-(3-methylphenyl)tetrazol-5-yl]sulfanylmethyl]morpholine
PubChem CID100818649
Molecular FormulaC13H17N5OS
Molecular Weight291.38 g/mol
Exact Mass291.12
IUPAC Name4-[[1-(3-methylphenyl)tetrazol-5-yl]sulfanylmethyl]morpholine
SMILESCc1cccc(-n2nnnc2SCN2CCOCC2)c1
InChIInChI=1S/C13H17N5OS/c1-11-3-2-4-12(9-11)18-13(14-15-16-18)20-10-17-5-7-19-8-6-17/h2-4,9H,5-8,10H2,1H3
InChIKeyXSXNOTGRQBWZQV-UHFFFAOYSA-N
XLogP1.35
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-1-(2,4,6-trimethylphenyl)ethanone
CID 21178908
1-(2,6-dimethylmorpholin-4-yl)-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 4589826
2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-N-phenylacetamide
CID 853335
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 60608065
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 24653082
1-(3-methylphenyl)-4-(morpholin-4-ylmethyl)tetrazole-5-thione
CID 9179350
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 2503306
1-(3-chlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]tetrazole
CID 8859943
2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 42067738
N-(3-chlorophenyl)-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 16648706
2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 17440342
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 41461417

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-methylphenyl)tetrazol-5-yl]sulfanylmethyl]morpholine?
The IUPAC name of 4-[[1-(3-methylphenyl)tetrazol-5-yl]sulfanylmethyl]morpholine (CID 100818649) is 4-[[1-(3-methylphenyl)tetrazol-5-yl]sulfanylmethyl]morpholine.
What is the SMILES notation for 4-[[1-(3-methylphenyl)tetrazol-5-yl]sulfanylmethyl]morpholine?
The canonical SMILES for 4-[[1-(3-methylphenyl)tetrazol-5-yl]sulfanylmethyl]morpholine is Cc1cccc(-n2nnnc2SCN2CCOCC2)c1.
What is the InChIKey of 4-[[1-(3-methylphenyl)tetrazol-5-yl]sulfanylmethyl]morpholine?
The InChIKey is XSXNOTGRQBWZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5OS/c1-11-3-2-4-12(9-11)18-13(14-15-16-18)20-10-17-5-7-19-8-6-17/h2-4,9H,5-8,10H2,1H3.
What are the key properties of 4-[[1-(3-methylphenyl)tetrazol-5-yl]sulfanylmethyl]morpholine?
4-[[1-(3-methylphenyl)tetrazol-5-yl]sulfanylmethyl]morpholine has a molecular weight of 291.38 g/mol, XLogP of 1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3-methylphenyl)tetrazol-5-yl]sulfanylmethyl]morpholine is sourced from PubChem (CID 100818649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).