1-(3,4-dimethylphenyl)-2-(1-pyridin-3-yltetrazol-5-yl)sulfanylethanone

C16H15N5OS — CID 1452321

IUPAC1-(3,4-dimethylphenyl)-2-(1-pyridin-3-yltetrazol-5-yl)sulfanylethanone
SMILESCc1ccc(C(=O)CSc2nnnn2-c2cccnc2)cc1C
InChIInChI=1S/C16H15N5OS/c1-11-5-6-13(8-12(11)2)15(22)10-23-16-18-19-20-21(16)14-4-3-7-17-9-14/h3-9H,10H2,1-2H3
InChIKeyNNQAJYWBKWEAII-UHFFFAOYSA-N
MW325.40 g/mol
LogP2.65
Rot. Bonds5

About 1-(3,4-dimethylphenyl)-2-(1-pyridin-3-yltetrazol-5-yl)sulfanylethanone

1-(3,4-dimethylphenyl)-2-(1-pyridin-3-yltetrazol-5-yl)sulfanylethanone (PubChem CID 1452321) has the molecular formula C16H15N5OS and a molecular weight of 325.40 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-(1-pyridin-3-yltetrazol-5-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-(1-pyridin-3-yltetrazol-5-yl)sulfanylethanone
PubChem CID1452321
Molecular FormulaC16H15N5OS
Molecular Weight325.40 g/mol
Exact Mass325.10
IUPAC Name1-(3,4-dimethylphenyl)-2-(1-pyridin-3-yltetrazol-5-yl)sulfanylethanone
SMILESCc1ccc(C(=O)CSc2nnnn2-c2cccnc2)cc1C
InChIInChI=1S/C16H15N5OS/c1-11-5-6-13(8-12(11)2)15(22)10-23-16-18-19-20-21(16)14-4-3-7-17-9-14/h3-9H,10H2,1-2H3
InChIKeyNNQAJYWBKWEAII-UHFFFAOYSA-N
XLogP2.65
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.40
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1-pyridin-3-yltetrazol-5-yl)sulfanylacetamide
CID 6460651
2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-ethylphenyl)ethanone
CID 7661485
2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)ethanone
CID 7661551
1-(3,4-dimethylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 1147151
2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 7576906
1-(4-methyl-3-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 2106345
1-(2,5-dimethylphenyl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 7534577
1-(4-fluorophenyl)-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 35396036
2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-1-(2,4,6-trimethylphenyl)ethanone
CID 21178908
2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(1H-indol-3-yl)ethanone
CID 7661487
2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-methylphenyl)ethanone
CID 829105
1-(3,4-dihydroxyphenyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 7532480

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-(1-pyridin-3-yltetrazol-5-yl)sulfanylethanone?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-(1-pyridin-3-yltetrazol-5-yl)sulfanylethanone (CID 1452321) is 1-(3,4-dimethylphenyl)-2-(1-pyridin-3-yltetrazol-5-yl)sulfanylethanone.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-(1-pyridin-3-yltetrazol-5-yl)sulfanylethanone?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-(1-pyridin-3-yltetrazol-5-yl)sulfanylethanone is Cc1ccc(C(=O)CSc2nnnn2-c2cccnc2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-(1-pyridin-3-yltetrazol-5-yl)sulfanylethanone?
The InChIKey is NNQAJYWBKWEAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5OS/c1-11-5-6-13(8-12(11)2)15(22)10-23-16-18-19-20-21(16)14-4-3-7-17-9-14/h3-9H,10H2,1-2H3.
What are the key properties of 1-(3,4-dimethylphenyl)-2-(1-pyridin-3-yltetrazol-5-yl)sulfanylethanone?
1-(3,4-dimethylphenyl)-2-(1-pyridin-3-yltetrazol-5-yl)sulfanylethanone has a molecular weight of 325.40 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-(1-pyridin-3-yltetrazol-5-yl)sulfanylethanone is sourced from PubChem (CID 1452321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).