1-(4-chlorophenyl)-5-(2-methylprop-2-enylsulfanyl)tetrazole

C11H11ClN4S — CID 47095766

IUPAC1-(4-chlorophenyl)-5-(2-methylprop-2-enylsulfanyl)tetrazole
SMILESC=C(C)CSc1nnnn1-c1ccc(Cl)cc1
InChIInChI=1S/C11H11ClN4S/c1-8(2)7-17-11-13-14-15-16(11)10-5-3-9(12)4-6-10/h3-6H,1,7H2,2H3
InChIKeyDTHUDQFJFFTRFY-UHFFFAOYSA-N
MW266.76 g/mol
LogP2.98
Rot. Bonds4

About 1-(4-chlorophenyl)-5-(2-methylprop-2-enylsulfanyl)tetrazole

1-(4-chlorophenyl)-5-(2-methylprop-2-enylsulfanyl)tetrazole (PubChem CID 47095766) has the molecular formula C11H11ClN4S and a molecular weight of 266.76 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-(2-methylprop-2-enylsulfanyl)tetrazole.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-(2-methylprop-2-enylsulfanyl)tetrazole
PubChem CID47095766
Molecular FormulaC11H11ClN4S
Molecular Weight266.76 g/mol
Exact Mass266.04
IUPAC Name1-(4-chlorophenyl)-5-(2-methylprop-2-enylsulfanyl)tetrazole
SMILESC=C(C)CSc1nnnn1-c1ccc(Cl)cc1
InChIInChI=1S/C11H11ClN4S/c1-8(2)7-17-11-13-14-15-16(11)10-5-3-9(12)4-6-10/h3-6H,1,7H2,2H3
InChIKeyDTHUDQFJFFTRFY-UHFFFAOYSA-N
XLogP2.98
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.76
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-acetamidophenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 1405245
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N,N-bis(prop-2-enyl)acetamide
CID 78761371
1-(4-chlorophenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 2615952
propan-2-yl 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetate
CID 47095765
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(4-propan-2-ylphenyl)ethanone
CID 9360103
1-(4-chlorophenyl)-5-(2-methylsulfonylethylsulfanyl)tetrazole
CID 47096811
5-(2-bromoprop-2-enylsulfanyl)-1-(4-methylphenyl)tetrazole
CID 52727680
1-(4-butylphenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylethanone
CID 7856915
1-(azepan-1-yl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylethanone
CID 3996030
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-piperidin-1-ylethanone
CID 817369
methyl (E)-4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-2-ethanimidoyl-3-hydroxybut-2-enoate
CID 135599336
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone
CID 2610330

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-(2-methylprop-2-enylsulfanyl)tetrazole?
The IUPAC name of 1-(4-chlorophenyl)-5-(2-methylprop-2-enylsulfanyl)tetrazole (CID 47095766) is 1-(4-chlorophenyl)-5-(2-methylprop-2-enylsulfanyl)tetrazole.
What is the SMILES notation for 1-(4-chlorophenyl)-5-(2-methylprop-2-enylsulfanyl)tetrazole?
The canonical SMILES for 1-(4-chlorophenyl)-5-(2-methylprop-2-enylsulfanyl)tetrazole is C=C(C)CSc1nnnn1-c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-5-(2-methylprop-2-enylsulfanyl)tetrazole?
The InChIKey is DTHUDQFJFFTRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4S/c1-8(2)7-17-11-13-14-15-16(11)10-5-3-9(12)4-6-10/h3-6H,1,7H2,2H3.
What are the key properties of 1-(4-chlorophenyl)-5-(2-methylprop-2-enylsulfanyl)tetrazole?
1-(4-chlorophenyl)-5-(2-methylprop-2-enylsulfanyl)tetrazole has a molecular weight of 266.76 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-(2-methylprop-2-enylsulfanyl)tetrazole is sourced from PubChem (CID 47095766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).