1-(2,6-dimethylphenyl)-5-propan-2-ylsulfanyltetrazole

C12H16N4S — CID 47110053

IUPAC1-(2,6-dimethylphenyl)-5-propan-2-ylsulfanyltetrazole
SMILESCc1cccc(C)c1-n1nnnc1SC(C)C
InChIInChI=1S/C12H16N4S/c1-8(2)17-12-13-14-15-16(12)11-9(3)6-5-7-10(11)4/h5-8H,1-4H3
InChIKeyUIDNKFNQTPEOQQ-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.78
Rot. Bonds3

About 1-(2,6-dimethylphenyl)-5-propan-2-ylsulfanyltetrazole

1-(2,6-dimethylphenyl)-5-propan-2-ylsulfanyltetrazole (PubChem CID 47110053) has the molecular formula C12H16N4S and a molecular weight of 248.35 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-5-propan-2-ylsulfanyltetrazole.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-5-propan-2-ylsulfanyltetrazole
PubChem CID47110053
Molecular FormulaC12H16N4S
Molecular Weight248.35 g/mol
Exact Mass248.11
IUPAC Name1-(2,6-dimethylphenyl)-5-propan-2-ylsulfanyltetrazole
SMILESCc1cccc(C)c1-n1nnnc1SC(C)C
InChIInChI=1S/C12H16N4S/c1-8(2)17-12-13-14-15-16(12)11-9(3)6-5-7-10(11)4/h5-8H,1-4H3
InChIKeyUIDNKFNQTPEOQQ-UHFFFAOYSA-N
XLogP2.78
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanenitrile
CID 51184736
1-(2,6-dimethylphenyl)-5-methylsulfanyltetrazole
CID 576491
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N,N-dimethylpropanamide
CID 51210202
(2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide
CID 7532959
(2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one
CID 11911455
(2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(3-methylphenyl)propanamide
CID 7660959
(2S)-N-(cyclohexylmethyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 40729706
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-propan-2-ylacetamide
CID 7660881
5-butylsulfanyl-1-(2,6-dimethylphenyl)tetrazole
CID 78814972
2-[(1R)-1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethyl]-3H-quinazolin-4-one
CID 135690304
(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 8917193
3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-ol
CID 110878049

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-5-propan-2-ylsulfanyltetrazole?
The IUPAC name of 1-(2,6-dimethylphenyl)-5-propan-2-ylsulfanyltetrazole (CID 47110053) is 1-(2,6-dimethylphenyl)-5-propan-2-ylsulfanyltetrazole.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-5-propan-2-ylsulfanyltetrazole?
The canonical SMILES for 1-(2,6-dimethylphenyl)-5-propan-2-ylsulfanyltetrazole is Cc1cccc(C)c1-n1nnnc1SC(C)C.
What is the InChIKey of 1-(2,6-dimethylphenyl)-5-propan-2-ylsulfanyltetrazole?
The InChIKey is UIDNKFNQTPEOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4S/c1-8(2)17-12-13-14-15-16(12)11-9(3)6-5-7-10(11)4/h5-8H,1-4H3.
What are the key properties of 1-(2,6-dimethylphenyl)-5-propan-2-ylsulfanyltetrazole?
1-(2,6-dimethylphenyl)-5-propan-2-ylsulfanyltetrazole has a molecular weight of 248.35 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-5-propan-2-ylsulfanyltetrazole is sourced from PubChem (CID 47110053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).