1-[(5-chloro-2-methoxyphenyl)methyl]-4-thiophen-2-yltetrazol-5-one

C13H11ClN4O2S — CID 43037174

IUPAC1-[(5-chloro-2-methoxyphenyl)methyl]-4-thiophen-2-yltetrazol-5-one
SMILESCOc1ccc(Cl)cc1Cn1nnn(-c2cccs2)c1=O
InChIInChI=1S/C13H11ClN4O2S/c1-20-11-5-4-10(14)7-9(11)8-17-13(19)18(16-15-17)12-3-2-6-21-12/h2-7H,8H2,1H3
InChIKeyWOLPVYCMVTUHJG-UHFFFAOYSA-N
MW322.78 g/mol
LogP2.20
Rot. Bonds4

About 1-[(5-chloro-2-methoxyphenyl)methyl]-4-thiophen-2-yltetrazol-5-one

1-[(5-chloro-2-methoxyphenyl)methyl]-4-thiophen-2-yltetrazol-5-one (PubChem CID 43037174) has the molecular formula C13H11ClN4O2S and a molecular weight of 322.78 g/mol. Its IUPAC name is 1-[(5-chloro-2-methoxyphenyl)methyl]-4-thiophen-2-yltetrazol-5-one.

Molecular Properties

Compound Name1-[(5-chloro-2-methoxyphenyl)methyl]-4-thiophen-2-yltetrazol-5-one
PubChem CID43037174
Molecular FormulaC13H11ClN4O2S
Molecular Weight322.78 g/mol
Exact Mass322.03
IUPAC Name1-[(5-chloro-2-methoxyphenyl)methyl]-4-thiophen-2-yltetrazol-5-one
SMILESCOc1ccc(Cl)cc1Cn1nnn(-c2cccs2)c1=O
InChIInChI=1S/C13H11ClN4O2S/c1-20-11-5-4-10(14)7-9(11)8-17-13(19)18(16-15-17)12-3-2-6-21-12/h2-7H,8H2,1H3
InChIKeyWOLPVYCMVTUHJG-UHFFFAOYSA-N
XLogP2.20
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.78
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,5-dichlorophenyl)-2-(5-oxo-4-thiophen-2-yltetrazol-1-yl)acetamide
CID 17478619
(5-chloro-2-methoxyphenyl)methyl-methyl-[(5-oxo-4-phenyltetrazol-1-yl)methyl]azanium
CID 9332981
[3-[(5-chloro-2-methoxyphenyl)methyl]triazol-4-yl]-phenylmethanone
CID 11163239
1-[(5-chloro-2-methoxyphenyl)methyl]pyrimidin-2-one
CID 113226508
N-[(4-chlorophenyl)methyl]-2-(5-oxo-4-thiophen-2-yltetrazol-1-yl)acetamide
CID 17444690
2-methoxy-N-[2-(5-oxo-4-thiophen-2-yltetrazol-1-yl)ethyl]acetamide
CID 95801874
3-[(5-chloro-2-methoxyphenyl)methyl]-4-oxophthalazine-1-carboxylic acid
CID 16611101
3-[(5-chloro-2-methoxyphenyl)methyl]-5-(3,5-dichlorophenyl)-1,3,4-oxadiazol-2-one
CID 18779842
1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-4-thiophen-2-yltetrazol-5-one
CID 17452027
6-chloro-3-[(5-chloro-2-methoxyphenyl)methyl]-2-cyclopropylpyrimidin-4-one
CID 114584694
1-[(5-chloro-2-methoxyphenyl)methyl]-3,5-dimethylpyrazole-4-carbaldehyde
CID 43647283
4-chloro-2-(fluoromethyl)-1-methoxybenzene
CID 142810663

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-methoxyphenyl)methyl]-4-thiophen-2-yltetrazol-5-one?
The IUPAC name of 1-[(5-chloro-2-methoxyphenyl)methyl]-4-thiophen-2-yltetrazol-5-one (CID 43037174) is 1-[(5-chloro-2-methoxyphenyl)methyl]-4-thiophen-2-yltetrazol-5-one.
What is the SMILES notation for 1-[(5-chloro-2-methoxyphenyl)methyl]-4-thiophen-2-yltetrazol-5-one?
The canonical SMILES for 1-[(5-chloro-2-methoxyphenyl)methyl]-4-thiophen-2-yltetrazol-5-one is COc1ccc(Cl)cc1Cn1nnn(-c2cccs2)c1=O.
What is the InChIKey of 1-[(5-chloro-2-methoxyphenyl)methyl]-4-thiophen-2-yltetrazol-5-one?
The InChIKey is WOLPVYCMVTUHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4O2S/c1-20-11-5-4-10(14)7-9(11)8-17-13(19)18(16-15-17)12-3-2-6-21-12/h2-7H,8H2,1H3.
What are the key properties of 1-[(5-chloro-2-methoxyphenyl)methyl]-4-thiophen-2-yltetrazol-5-one?
1-[(5-chloro-2-methoxyphenyl)methyl]-4-thiophen-2-yltetrazol-5-one has a molecular weight of 322.78 g/mol, XLogP of 2.20, 4 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)methyl]-4-thiophen-2-yltetrazol-5-one is sourced from PubChem (CID 43037174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).