1-[(1-methylsulfanylcyclopropyl)methyl]benzotriazole-5-carboxylic acid

C12H13N3O2S — CID 114116739

IUPAC1-[(1-methylsulfanylcyclopropyl)methyl]benzotriazole-5-carboxylic acid
SMILESCSC1(Cn2nnc3cc(C(=O)O)ccc32)CC1
InChIInChI=1S/C12H13N3O2S/c1-18-12(4-5-12)7-15-10-3-2-8(11(16)17)6-9(10)13-14-15/h2-3,6H,4-5,7H2,1H3,(H,16,17)
InChIKeySLCWMYPYAODCQB-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.03
Rot. Bonds4

About 1-[(1-methylsulfanylcyclopropyl)methyl]benzotriazole-5-carboxylic acid

1-[(1-methylsulfanylcyclopropyl)methyl]benzotriazole-5-carboxylic acid (PubChem CID 114116739) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 1-[(1-methylsulfanylcyclopropyl)methyl]benzotriazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[(1-methylsulfanylcyclopropyl)methyl]benzotriazole-5-carboxylic acid
PubChem CID114116739
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name1-[(1-methylsulfanylcyclopropyl)methyl]benzotriazole-5-carboxylic acid
SMILESCSC1(Cn2nnc3cc(C(=O)O)ccc32)CC1
InChIInChI=1S/C12H13N3O2S/c1-18-12(4-5-12)7-15-10-3-2-8(11(16)17)6-9(10)13-14-15/h2-3,6H,4-5,7H2,1H3,(H,16,17)
InChIKeySLCWMYPYAODCQB-UHFFFAOYSA-N
XLogP2.03
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-amino-3-oxopropyl)benzotriazole-5-carboxylic acid
CID 43553609
1-(pyrrolidin-1-ylmethyl)benzotriazole-5-carboxylic acid
CID 3717787
1-prop-2-ynylbenzotriazole-5-carboxylic acid
CID 83524568
1-cyclopropylbenzotriazole-5-carboxylic acid
CID 10465474
1-[(2-ethylphenyl)methyl]benzotriazole-5-carboxylic acid
CID 64695907
1-(2-methylsulfinylpropyl)benzotriazole-5-carboxylic acid
CID 113484146
1-[(5-methyl-1,3-oxazol-2-yl)methyl]benzotriazole-5-carboxylic acid
CID 106373280
1-(4-methyloxan-4-yl)benzotriazole-5-carboxylic acid
CID 113491141
1-(2-methyl-2-thiophen-2-ylpropyl)benzotriazole-5-carboxylic acid
CID 80522432
1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzotriazole-5-carboxylic acid
CID 106033537
1-(2-methylcyclohexyl)benzotriazole-5-carboxylic acid
CID 43187095
1-[1-(dimethylamino)-1-oxopropan-2-yl]benzotriazole-5-carboxylic acid
CID 61464822

Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylsulfanylcyclopropyl)methyl]benzotriazole-5-carboxylic acid?
The IUPAC name of 1-[(1-methylsulfanylcyclopropyl)methyl]benzotriazole-5-carboxylic acid (CID 114116739) is 1-[(1-methylsulfanylcyclopropyl)methyl]benzotriazole-5-carboxylic acid.
What is the SMILES notation for 1-[(1-methylsulfanylcyclopropyl)methyl]benzotriazole-5-carboxylic acid?
The canonical SMILES for 1-[(1-methylsulfanylcyclopropyl)methyl]benzotriazole-5-carboxylic acid is CSC1(Cn2nnc3cc(C(=O)O)ccc32)CC1.
What is the InChIKey of 1-[(1-methylsulfanylcyclopropyl)methyl]benzotriazole-5-carboxylic acid?
The InChIKey is SLCWMYPYAODCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-18-12(4-5-12)7-15-10-3-2-8(11(16)17)6-9(10)13-14-15/h2-3,6H,4-5,7H2,1H3,(H,16,17).
What are the key properties of 1-[(1-methylsulfanylcyclopropyl)methyl]benzotriazole-5-carboxylic acid?
1-[(1-methylsulfanylcyclopropyl)methyl]benzotriazole-5-carboxylic acid has a molecular weight of 263.32 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylsulfanylcyclopropyl)methyl]benzotriazole-5-carboxylic acid is sourced from PubChem (CID 114116739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).