1-(5-chloro-2-methoxyphenyl)-2-(1-ethyltetrazol-5-yl)sulfanylethanone

C12H13ClN4O2S — CID 3212923

IUPAC1-(5-chloro-2-methoxyphenyl)-2-(1-ethyltetrazol-5-yl)sulfanylethanone
SMILESCCn1nnnc1SCC(=O)c1cc(Cl)ccc1OC
InChIInChI=1S/C12H13ClN4O2S/c1-3-17-12(14-15-16-17)20-7-10(18)9-6-8(13)4-5-11(9)19-2/h4-6H,3,7H2,1-2H3
InChIKeyTZYGIVNMZZGHAH-UHFFFAOYSA-N
MW312.78 g/mol
LogP2.33
Rot. Bonds6

About 1-(5-chloro-2-methoxyphenyl)-2-(1-ethyltetrazol-5-yl)sulfanylethanone

1-(5-chloro-2-methoxyphenyl)-2-(1-ethyltetrazol-5-yl)sulfanylethanone (PubChem CID 3212923) has the molecular formula C12H13ClN4O2S and a molecular weight of 312.78 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-2-(1-ethyltetrazol-5-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-2-(1-ethyltetrazol-5-yl)sulfanylethanone
PubChem CID3212923
Molecular FormulaC12H13ClN4O2S
Molecular Weight312.78 g/mol
Exact Mass312.04
IUPAC Name1-(5-chloro-2-methoxyphenyl)-2-(1-ethyltetrazol-5-yl)sulfanylethanone
SMILESCCn1nnnc1SCC(=O)c1cc(Cl)ccc1OC
InChIInChI=1S/C12H13ClN4O2S/c1-3-17-12(14-15-16-17)20-7-10(18)9-6-8(13)4-5-11(9)19-2/h4-6H,3,7H2,1-2H3
InChIKeyTZYGIVNMZZGHAH-UHFFFAOYSA-N
XLogP2.33
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.78
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-2-(1-ethyltetrazol-5-yl)sulfanylethanone?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-2-(1-ethyltetrazol-5-yl)sulfanylethanone (CID 3212923) is 1-(5-chloro-2-methoxyphenyl)-2-(1-ethyltetrazol-5-yl)sulfanylethanone.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-2-(1-ethyltetrazol-5-yl)sulfanylethanone?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-2-(1-ethyltetrazol-5-yl)sulfanylethanone is CCn1nnnc1SCC(=O)c1cc(Cl)ccc1OC.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-2-(1-ethyltetrazol-5-yl)sulfanylethanone?
The InChIKey is TZYGIVNMZZGHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O2S/c1-3-17-12(14-15-16-17)20-7-10(18)9-6-8(13)4-5-11(9)19-2/h4-6H,3,7H2,1-2H3.
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-2-(1-ethyltetrazol-5-yl)sulfanylethanone?
1-(5-chloro-2-methoxyphenyl)-2-(1-ethyltetrazol-5-yl)sulfanylethanone has a molecular weight of 312.78 g/mol, XLogP of 2.33, 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-ethyltetrazol-5-yl)sulfanylethanone is sourced from PubChem (CID 3212923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).