1-(5-chloro-2-methoxyphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone

C13H15ClN4O2S — CID 1452361

IUPAC1-(5-chloro-2-methoxyphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone
SMILESCOc1ccc(Cl)cc1C(=O)CSc1nnnn1C(C)C
InChIInChI=1S/C13H15ClN4O2S/c1-8(2)18-13(15-16-17-18)21-7-11(19)10-6-9(14)4-5-12(10)20-3/h4-6,8H,7H2,1-3H3
InChIKeyFCDGKIUISJKBSV-UHFFFAOYSA-N
MW326.81 g/mol
LogP2.89
Rot. Bonds6

About 1-(5-chloro-2-methoxyphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone

1-(5-chloro-2-methoxyphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone (PubChem CID 1452361) has the molecular formula C13H15ClN4O2S and a molecular weight of 326.81 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone
PubChem CID1452361
Molecular FormulaC13H15ClN4O2S
Molecular Weight326.81 g/mol
Exact Mass326.06
IUPAC Name1-(5-chloro-2-methoxyphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone
SMILESCOc1ccc(Cl)cc1C(=O)CSc1nnnn1C(C)C
InChIInChI=1S/C13H15ClN4O2S/c1-8(2)18-13(15-16-17-18)21-7-11(19)10-6-9(14)4-5-12(10)20-3/h4-6,8H,7H2,1-3H3
InChIKeyFCDGKIUISJKBSV-UHFFFAOYSA-N
XLogP2.89
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.81
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(5-Chloro-2-methoxyphenyl)-2-(1-cyclopentyltetrazol-5-yl)sulfanylethanone
CID 651176
1-(2,5-Dimethoxy-phenyl)-2-(1-ethyl-1H-tetrazol-5-ylsulfanyl)-ethanone
CID 653900
1-(5-Chloro-2-methoxy-phenyl)-2-(1-cyclohexyl-1H-tetrazol-5-ylsulfanyl)-ethanone
CID 1452205
2-(1-Ethyl-1H-tetrazol-5-ylsulfanyl)-1-(3-methoxy-phenyl)-ethanone
CID 1452222
2-(1-Butyl-1H-tetrazol-5-ylsulfanyl)-1-(5-chloro-2-methoxy-phenyl)-ethanone
CID 3212955
1-[5-chloro-2-(methyloxy)phenyl]-2-[(1-methyl-1H-tetraazol-5-yl)sulfanyl]ethanone
CID 864613
5-chloro-2-methoxy-N'-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]benzohydrazide
CID 2565135
1-(5-Chloro-2-methoxyphenyl)-2-(1-ethyltetrazol-5-yl)sulfanylethanone
CID 3212923
1-(2-Methoxyphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 162645244
2-(1-Butyltetrazol-5-yl)sulfanyl-1-(2,5-dimethoxyphenyl)ethanone
CID 3212956
1-(5-fluoro-2-methoxyphenyl)-2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethan-1-one
CID 8021882
2-(1-Cyclopentyltetrazol-5-yl)sulfanyl-1-(5-fluoro-2-methoxyphenyl)ethanone
CID 41670936

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone (CID 1452361) is 1-(5-chloro-2-methoxyphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone is COc1ccc(Cl)cc1C(=O)CSc1nnnn1C(C)C.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone?
The InChIKey is FCDGKIUISJKBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O2S/c1-8(2)18-13(15-16-17-18)21-7-11(19)10-6-9(14)4-5-12(10)20-3/h4-6,8H,7H2,1-3H3.
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone?
1-(5-chloro-2-methoxyphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone has a molecular weight of 326.81 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone is sourced from PubChem (CID 1452361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).