1-(2,3-dimethylphenyl)-5-[(1R)-1-phenylethyl]sulfanyltetrazole

C17H18N4S — CID 8798481

IUPAC1-(2,3-dimethylphenyl)-5-[(1R)-1-phenylethyl]sulfanyltetrazole
SMILESCc1cccc(-n2nnnc2S[C@H](C)c2ccccc2)c1C
InChIInChI=1S/C17H18N4S/c1-12-8-7-11-16(13(12)2)21-17(18-19-20-21)22-14(3)15-9-5-4-6-10-15/h4-11,14H,1-3H3/t14-/m1/s1
InChIKeyLHLAMAMQYXQNMK-CQSZACIVSA-N
MW310.43 g/mol
LogP4.13
Rot. Bonds4

About 1-(2,3-dimethylphenyl)-5-[(1R)-1-phenylethyl]sulfanyltetrazole

1-(2,3-dimethylphenyl)-5-[(1R)-1-phenylethyl]sulfanyltetrazole (PubChem CID 8798481) has the molecular formula C17H18N4S and a molecular weight of 310.43 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-5-[(1R)-1-phenylethyl]sulfanyltetrazole.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-5-[(1R)-1-phenylethyl]sulfanyltetrazole
PubChem CID8798481
Molecular FormulaC17H18N4S
Molecular Weight310.43 g/mol
Exact Mass310.13
IUPAC Name1-(2,3-dimethylphenyl)-5-[(1R)-1-phenylethyl]sulfanyltetrazole
SMILESCc1cccc(-n2nnnc2S[C@H](C)c2ccccc2)c1C
InChIInChI=1S/C17H18N4S/c1-12-8-7-11-16(13(12)2)21-17(18-19-20-21)22-14(3)15-9-5-4-6-10-15/h4-11,14H,1-3H3/t14-/m1/s1
InChIKeyLHLAMAMQYXQNMK-CQSZACIVSA-N
XLogP4.13
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-methyl-N-phenylpropanamide
CID 8797844
(2S)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(1R)-1-phenylbutyl]propanamide
CID 8799309
1-(2,3-dimethylphenyl)-5-methylsulfanyltetrazole
CID 60519571
1-(3,4-dimethylphenyl)-5-(1-phenylethylsulfanyl)tetrazole
CID 84888464
[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl-trimethylsilane
CID 56529201
2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 8798833
N-benzhydryl-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide
CID 26643650
1-(3-chlorophenyl)-5-[(1R)-1-phenylethyl]sulfanyltetrazole
CID 8859984
2-(3-chlorophenyl)-5-[(1R)-1-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylethyl]-1,3,4-oxadiazole
CID 8799663
N-(3-acetylphenyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-phenylacetamide
CID 46812114
1-(1-adamantyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 75853131
(2R)-N-(2-chlorophenyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 42497224

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-5-[(1R)-1-phenylethyl]sulfanyltetrazole?
The IUPAC name of 1-(2,3-dimethylphenyl)-5-[(1R)-1-phenylethyl]sulfanyltetrazole (CID 8798481) is 1-(2,3-dimethylphenyl)-5-[(1R)-1-phenylethyl]sulfanyltetrazole.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-5-[(1R)-1-phenylethyl]sulfanyltetrazole?
The canonical SMILES for 1-(2,3-dimethylphenyl)-5-[(1R)-1-phenylethyl]sulfanyltetrazole is Cc1cccc(-n2nnnc2S[C@H](C)c2ccccc2)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-5-[(1R)-1-phenylethyl]sulfanyltetrazole?
The InChIKey is LHLAMAMQYXQNMK-CQSZACIVSA-N. The full InChI is InChI=1S/C17H18N4S/c1-12-8-7-11-16(13(12)2)21-17(18-19-20-21)22-14(3)15-9-5-4-6-10-15/h4-11,14H,1-3H3/t14-/m1/s1.
What are the key properties of 1-(2,3-dimethylphenyl)-5-[(1R)-1-phenylethyl]sulfanyltetrazole?
1-(2,3-dimethylphenyl)-5-[(1R)-1-phenylethyl]sulfanyltetrazole has a molecular weight of 310.43 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-5-[(1R)-1-phenylethyl]sulfanyltetrazole is sourced from PubChem (CID 8798481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).