2-(1-benzyltetrazol-5-yl)sulfanyl-1-(2,4-dimethoxyphenyl)ethanone

C18H18N4O3S — CID 18099111

IUPAC2-(1-benzyltetrazol-5-yl)sulfanyl-1-(2,4-dimethoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CSc2nnnn2Cc2ccccc2)c(OC)c1
InChIInChI=1S/C18H18N4O3S/c1-24-14-8-9-15(17(10-14)25-2)16(23)12-26-18-19-20-21-22(18)11-13-6-4-3-5-7-13/h3-10H,11-12H2,1-2H3
InChIKeyCWYOGGWXSSALLS-UHFFFAOYSA-N
MW370.43 g/mol
LogP2.71
Rot. Bonds8

About 2-(1-benzyltetrazol-5-yl)sulfanyl-1-(2,4-dimethoxyphenyl)ethanone

2-(1-benzyltetrazol-5-yl)sulfanyl-1-(2,4-dimethoxyphenyl)ethanone (PubChem CID 18099111) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is 2-(1-benzyltetrazol-5-yl)sulfanyl-1-(2,4-dimethoxyphenyl)ethanone.

Molecular Properties

Compound Name2-(1-benzyltetrazol-5-yl)sulfanyl-1-(2,4-dimethoxyphenyl)ethanone
PubChem CID18099111
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC Name2-(1-benzyltetrazol-5-yl)sulfanyl-1-(2,4-dimethoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CSc2nnnn2Cc2ccccc2)c(OC)c1
InChIInChI=1S/C18H18N4O3S/c1-24-14-8-9-15(17(10-14)25-2)16(23)12-26-18-19-20-21-22(18)11-13-6-4-3-5-7-13/h3-10H,11-12H2,1-2H3
InChIKeyCWYOGGWXSSALLS-UHFFFAOYSA-N
XLogP2.71
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-benzyl-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 18091546
2-(1-benzyltetrazol-5-yl)sulfanyl-1-(2,4-dihydroxyphenyl)ethanone
CID 27136129
2-(1-benzyltetrazol-5-yl)sulfanyl-N-(3-methoxyphenyl)acetamide
CID 27135863
1-(2,5-dimethoxyphenyl)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone
CID 36987961
1-(2,4-dimethoxyphenyl)-4-(1-phenyltetrazol-5-yl)sulfanylbutan-1-one
CID 2296263
2-(1-benzyltetrazol-5-yl)sulfanylacetic acid
CID 10800661
2-(1-benzyltetrazol-5-yl)sulfanylacetamide
CID 893684
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone
CID 7488446
2-(1-benzyltetrazol-5-yl)sulfanyl-N-[(2-methoxyphenyl)methyl]-N-methylacetamide
CID 51259319
3-(N-[2-(1-benzyltetrazol-5-yl)sulfanylacetyl]-4-methoxyanilino)propanamide
CID 24574097
1-(2,4-dimethoxyphenyl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4815504
1-(2,4-dimethoxyphenyl)-2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3937697

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyltetrazol-5-yl)sulfanyl-1-(2,4-dimethoxyphenyl)ethanone?
The IUPAC name of 2-(1-benzyltetrazol-5-yl)sulfanyl-1-(2,4-dimethoxyphenyl)ethanone (CID 18099111) is 2-(1-benzyltetrazol-5-yl)sulfanyl-1-(2,4-dimethoxyphenyl)ethanone.
What is the SMILES notation for 2-(1-benzyltetrazol-5-yl)sulfanyl-1-(2,4-dimethoxyphenyl)ethanone?
The canonical SMILES for 2-(1-benzyltetrazol-5-yl)sulfanyl-1-(2,4-dimethoxyphenyl)ethanone is COc1ccc(C(=O)CSc2nnnn2Cc2ccccc2)c(OC)c1.
What is the InChIKey of 2-(1-benzyltetrazol-5-yl)sulfanyl-1-(2,4-dimethoxyphenyl)ethanone?
The InChIKey is CWYOGGWXSSALLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S/c1-24-14-8-9-15(17(10-14)25-2)16(23)12-26-18-19-20-21-22(18)11-13-6-4-3-5-7-13/h3-10H,11-12H2,1-2H3.
What are the key properties of 2-(1-benzyltetrazol-5-yl)sulfanyl-1-(2,4-dimethoxyphenyl)ethanone?
2-(1-benzyltetrazol-5-yl)sulfanyl-1-(2,4-dimethoxyphenyl)ethanone has a molecular weight of 370.43 g/mol, XLogP of 2.71, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyltetrazol-5-yl)sulfanyl-1-(2,4-dimethoxyphenyl)ethanone is sourced from PubChem (CID 18099111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).