2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(3,4-dimethoxyphenyl)ethanone

C14H16N4O3S — CID 18098942

IUPAC2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(3,4-dimethoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CSc2nnnn2C2CC2)cc1OC
InChIInChI=1S/C14H16N4O3S/c1-20-12-6-3-9(7-13(12)21-2)11(19)8-22-14-15-16-17-18(14)10-4-5-10/h3,6-7,10H,4-5,8H2,1-2H3
InChIKeyYVGKDSBQVNIYKJ-UHFFFAOYSA-N
MW320.37 g/mol
LogP2.00
Rot. Bonds7

About 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(3,4-dimethoxyphenyl)ethanone

2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(3,4-dimethoxyphenyl)ethanone (PubChem CID 18098942) has the molecular formula C14H16N4O3S and a molecular weight of 320.37 g/mol. Its IUPAC name is 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(3,4-dimethoxyphenyl)ethanone.

Molecular Properties

Compound Name2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(3,4-dimethoxyphenyl)ethanone
PubChem CID18098942
Molecular FormulaC14H16N4O3S
Molecular Weight320.37 g/mol
Exact Mass320.09
IUPAC Name2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(3,4-dimethoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CSc2nnnn2C2CC2)cc1OC
InChIInChI=1S/C14H16N4O3S/c1-20-12-6-3-9(7-13(12)21-2)11(19)8-22-14-15-16-17-18(14)10-4-5-10/h3,6-7,10H,4-5,8H2,1-2H3
InChIKeyYVGKDSBQVNIYKJ-UHFFFAOYSA-N
XLogP2.00
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(2-methoxyphenyl)ethanone
CID 18098938
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(4-iodophenyl)ethanone
CID 27096704
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(3-fluorophenyl)ethanone
CID 43231278
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(3,4-dichlorophenyl)ethanone
CID 9473318
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(4-phenoxyphenyl)ethanone
CID 38841877
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dimethoxyphenyl)ethanone
CID 2610082
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(3-nitrophenyl)ethanone
CID 43232313
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(4-fluorophenyl)ethanone
CID 1440826
1-(3,4-dimethoxyphenyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 2485459
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(2,4,6-trimethylphenyl)ethanone
CID 27096227
methyl 4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzoate
CID 26388915
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(2-methylphenyl)ethanone
CID 43802399

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(3,4-dimethoxyphenyl)ethanone?
The IUPAC name of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(3,4-dimethoxyphenyl)ethanone (CID 18098942) is 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(3,4-dimethoxyphenyl)ethanone.
What is the SMILES notation for 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(3,4-dimethoxyphenyl)ethanone?
The canonical SMILES for 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(3,4-dimethoxyphenyl)ethanone is COc1ccc(C(=O)CSc2nnnn2C2CC2)cc1OC.
What is the InChIKey of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(3,4-dimethoxyphenyl)ethanone?
The InChIKey is YVGKDSBQVNIYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3S/c1-20-12-6-3-9(7-13(12)21-2)11(19)8-22-14-15-16-17-18(14)10-4-5-10/h3,6-7,10H,4-5,8H2,1-2H3.
What are the key properties of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(3,4-dimethoxyphenyl)ethanone?
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(3,4-dimethoxyphenyl)ethanone has a molecular weight of 320.37 g/mol, XLogP of 2.00, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(3,4-dimethoxyphenyl)ethanone is sourced from PubChem (CID 18098942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).