2-(1-prop-2-enyltetrazol-5-yl)sulfanyl-1-(4-propylphenyl)ethanone

C15H18N4OS — CID 60563802

IUPAC2-(1-prop-2-enyltetrazol-5-yl)sulfanyl-1-(4-propylphenyl)ethanone
SMILESC=CCn1nnnc1SCC(=O)c1ccc(CCC)cc1
InChIInChI=1S/C15H18N4OS/c1-3-5-12-6-8-13(9-7-12)14(20)11-21-15-16-17-18-19(15)10-4-2/h4,6-9H,2-3,5,10-11H2,1H3
InChIKeyVLKLGTFCTAKPHC-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.79
Rot. Bonds8

About 2-(1-prop-2-enyltetrazol-5-yl)sulfanyl-1-(4-propylphenyl)ethanone

2-(1-prop-2-enyltetrazol-5-yl)sulfanyl-1-(4-propylphenyl)ethanone (PubChem CID 60563802) has the molecular formula C15H18N4OS and a molecular weight of 302.40 g/mol. Its IUPAC name is 2-(1-prop-2-enyltetrazol-5-yl)sulfanyl-1-(4-propylphenyl)ethanone.

Molecular Properties

Compound Name2-(1-prop-2-enyltetrazol-5-yl)sulfanyl-1-(4-propylphenyl)ethanone
PubChem CID60563802
Molecular FormulaC15H18N4OS
Molecular Weight302.40 g/mol
Exact Mass302.12
IUPAC Name2-(1-prop-2-enyltetrazol-5-yl)sulfanyl-1-(4-propylphenyl)ethanone
SMILESC=CCn1nnnc1SCC(=O)c1ccc(CCC)cc1
InChIInChI=1S/C15H18N4OS/c1-3-5-12-6-8-13(9-7-12)14(20)11-21-15-16-17-18-19(15)10-4-2/h4,6-9H,2-3,5,10-11H2,1H3
InChIKeyVLKLGTFCTAKPHC-UHFFFAOYSA-N
XLogP2.79
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-butan-2-ylphenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylethanone
CID 60563837
N-[4-[2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetyl]phenyl]propanamide
CID 60564011
2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-(4-propylphenyl)ethanone
CID 9407655
1-(4-fluorophenyl)-2-(1-propyltetrazol-5-yl)sulfanylethanone
CID 3212925
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propylphenyl)ethanone
CID 60626152
1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylethanone
CID 55996768
methyl 5-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]furan-2-carboxylate
CID 60564184
1-(4-butylphenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylethanone
CID 7856915
2-[1-(2-methoxyethyl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)ethanone
CID 3212975
2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-propylphenyl)ethanone
CID 7814757
N-ethyl-N-[(3-fluorophenyl)methyl]-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide
CID 60563776
N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide
CID 60564017

Frequently Asked Questions

What is the IUPAC name of 2-(1-prop-2-enyltetrazol-5-yl)sulfanyl-1-(4-propylphenyl)ethanone?
The IUPAC name of 2-(1-prop-2-enyltetrazol-5-yl)sulfanyl-1-(4-propylphenyl)ethanone (CID 60563802) is 2-(1-prop-2-enyltetrazol-5-yl)sulfanyl-1-(4-propylphenyl)ethanone.
What is the SMILES notation for 2-(1-prop-2-enyltetrazol-5-yl)sulfanyl-1-(4-propylphenyl)ethanone?
The canonical SMILES for 2-(1-prop-2-enyltetrazol-5-yl)sulfanyl-1-(4-propylphenyl)ethanone is C=CCn1nnnc1SCC(=O)c1ccc(CCC)cc1.
What is the InChIKey of 2-(1-prop-2-enyltetrazol-5-yl)sulfanyl-1-(4-propylphenyl)ethanone?
The InChIKey is VLKLGTFCTAKPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4OS/c1-3-5-12-6-8-13(9-7-12)14(20)11-21-15-16-17-18-19(15)10-4-2/h4,6-9H,2-3,5,10-11H2,1H3.
What are the key properties of 2-(1-prop-2-enyltetrazol-5-yl)sulfanyl-1-(4-propylphenyl)ethanone?
2-(1-prop-2-enyltetrazol-5-yl)sulfanyl-1-(4-propylphenyl)ethanone has a molecular weight of 302.40 g/mol, XLogP of 2.79, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-prop-2-enyltetrazol-5-yl)sulfanyl-1-(4-propylphenyl)ethanone is sourced from PubChem (CID 60563802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).