1-cyclopropyl-5-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]tetrazole

C18H18N4O2S2 — CID 39536267

IUPAC1-cyclopropyl-5-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]tetrazole
SMILESCc1ccc(S(=O)(=O)c2ccc(CSc3nnnn3C3CC3)cc2)cc1
InChIInChI=1S/C18H18N4O2S2/c1-13-2-8-16(9-3-13)26(23,24)17-10-4-14(5-11-17)12-25-18-19-20-21-22(18)15-6-7-15/h2-5,8-11,15H,6-7,12H2,1H3
InChIKeyJCSLDFIDCCROCP-UHFFFAOYSA-N
MW386.50 g/mol
LogP3.44
Rot. Bonds6

About 1-cyclopropyl-5-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]tetrazole

1-cyclopropyl-5-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]tetrazole (PubChem CID 39536267) has the molecular formula C18H18N4O2S2 and a molecular weight of 386.50 g/mol. Its IUPAC name is 1-cyclopropyl-5-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]tetrazole.

Molecular Properties

Compound Name1-cyclopropyl-5-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]tetrazole
PubChem CID39536267
Molecular FormulaC18H18N4O2S2
Molecular Weight386.50 g/mol
Exact Mass386.09
IUPAC Name1-cyclopropyl-5-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]tetrazole
SMILESCc1ccc(S(=O)(=O)c2ccc(CSc3nnnn3C3CC3)cc2)cc1
InChIInChI=1S/C18H18N4O2S2/c1-13-2-8-16(9-3-13)26(23,24)17-10-4-14(5-11-17)12-25-18-19-20-21-22(18)15-6-7-15/h2-5,8-11,15H,6-7,12H2,1H3
InChIKeyJCSLDFIDCCROCP-UHFFFAOYSA-N
XLogP3.44
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-methyl-5-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]tetrazole
CID 39528741
1-cyclopropyl-5-[(4-phenylphenyl)methylsulfanyl]tetrazole
CID 9450968
2-[4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]phenyl]propanoic acid
CID 105345079
methyl 4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzoate
CID 26388915
[4-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]phenyl]methanamine
CID 43530530
1-cyclopropyl-5-[(3,4-dichlorophenyl)methylsulfanyl]tetrazole
CID 47124307
1-[4-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]phenyl]pyrrolidine-2,5-dione
CID 1329086
[4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-2-nitrophenyl]hydrazine
CID 62250630
5-[2-(benzenesulfonyl)ethylsulfanyl]-1-cyclopropyltetrazole
CID 26389020
3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-2-methylaniline
CID 43509451
1-cyclopentyl-5-[(3-nitrophenyl)methylsulfanyl]tetrazole
CID 27093992
[4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-2-pyridinyl]hydrazine
CID 62464170

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-5-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]tetrazole?
The IUPAC name of 1-cyclopropyl-5-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]tetrazole (CID 39536267) is 1-cyclopropyl-5-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]tetrazole.
What is the SMILES notation for 1-cyclopropyl-5-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]tetrazole?
The canonical SMILES for 1-cyclopropyl-5-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]tetrazole is Cc1ccc(S(=O)(=O)c2ccc(CSc3nnnn3C3CC3)cc2)cc1.
What is the InChIKey of 1-cyclopropyl-5-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]tetrazole?
The InChIKey is JCSLDFIDCCROCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S2/c1-13-2-8-16(9-3-13)26(23,24)17-10-4-14(5-11-17)12-25-18-19-20-21-22(18)15-6-7-15/h2-5,8-11,15H,6-7,12H2,1H3.
What are the key properties of 1-cyclopropyl-5-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]tetrazole?
1-cyclopropyl-5-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]tetrazole has a molecular weight of 386.50 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-5-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]tetrazole is sourced from PubChem (CID 39536267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).