[1-[(2-chlorophenyl)methyl]-5-methyltriazol-4-yl] hydrogen carbonate

C11H10ClN3O3 — CID 70516745

IUPAC[1-[(2-chlorophenyl)methyl]-5-methyltriazol-4-yl] hydrogen carbonate
SMILESCc1c(OC(=O)O)nnn1Cc1ccccc1Cl
InChIInChI=1S/C11H10ClN3O3/c1-7-10(18-11(16)17)13-14-15(7)6-8-4-2-3-5-9(8)12/h2-5H,6H2,1H3,(H,16,17)
InChIKeyIJZOQWLPPXIOSS-UHFFFAOYSA-N
MW267.67 g/mol
LogP2.35
Rot. Bonds3

About [1-[(2-chlorophenyl)methyl]-5-methyltriazol-4-yl] hydrogen carbonate

[1-[(2-chlorophenyl)methyl]-5-methyltriazol-4-yl] hydrogen carbonate (PubChem CID 70516745) has the molecular formula C11H10ClN3O3 and a molecular weight of 267.67 g/mol. Its IUPAC name is [1-[(2-chlorophenyl)methyl]-5-methyltriazol-4-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-[(2-chlorophenyl)methyl]-5-methyltriazol-4-yl] hydrogen carbonate
PubChem CID70516745
Molecular FormulaC11H10ClN3O3
Molecular Weight267.67 g/mol
Exact Mass267.04
IUPAC Name[1-[(2-chlorophenyl)methyl]-5-methyltriazol-4-yl] hydrogen carbonate
SMILESCc1c(OC(=O)O)nnn1Cc1ccccc1Cl
InChIInChI=1S/C11H10ClN3O3/c1-7-10(18-11(16)17)13-14-15(7)6-8-4-2-3-5-9(8)12/h2-5H,6H2,1H3,(H,16,17)
InChIKeyIJZOQWLPPXIOSS-UHFFFAOYSA-N
XLogP2.35
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.67
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2-chlorophenyl)methyl]-5-methyltriazole-4-carboxylic acid;hydrochloride
CID 70416921
[1-[(2-chlorophenyl)methyl]-5-methyltriazol-4-yl]methanol
CID 82203375
1-[(2-chlorophenyl)methyl]-5-methyltriazole-4-carbaldehyde
CID 82203377
1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 2451344
1-[(2-chlorophenyl)methyl]-5-methoxytriazole-4-carboxylic acid;hydrochloride
CID 70416302
ethyl 5-(chloromethyl)-1-[(2-chlorophenyl)methyl]triazole-4-carboxylate
CID 103109438
1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 2451343
5-amino-1-[(2-chlorophenyl)methyl]triazole-4-carboxamide
CID 2815312
1-[(2-chlorophenyl)methyl]-5-cyclopropyltriazole-4-carboxylic acid
CID 55029564
1-[(2-chlorophenyl)methyl]-5-methoxy-N-propan-2-yltriazole-4-carboxamide
CID 91938638
1-(2-chlorophenyl)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea
CID 17374979
[1-[(2-chlorophenyl)methyl]-5-(methoxymethyl)triazol-4-yl]methanol
CID 82203421

Frequently Asked Questions

What is the IUPAC name of [1-[(2-chlorophenyl)methyl]-5-methyltriazol-4-yl] hydrogen carbonate?
The IUPAC name of [1-[(2-chlorophenyl)methyl]-5-methyltriazol-4-yl] hydrogen carbonate (CID 70516745) is [1-[(2-chlorophenyl)methyl]-5-methyltriazol-4-yl] hydrogen carbonate.
What is the SMILES notation for [1-[(2-chlorophenyl)methyl]-5-methyltriazol-4-yl] hydrogen carbonate?
The canonical SMILES for [1-[(2-chlorophenyl)methyl]-5-methyltriazol-4-yl] hydrogen carbonate is Cc1c(OC(=O)O)nnn1Cc1ccccc1Cl.
What is the InChIKey of [1-[(2-chlorophenyl)methyl]-5-methyltriazol-4-yl] hydrogen carbonate?
The InChIKey is IJZOQWLPPXIOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O3/c1-7-10(18-11(16)17)13-14-15(7)6-8-4-2-3-5-9(8)12/h2-5H,6H2,1H3,(H,16,17).
What are the key properties of [1-[(2-chlorophenyl)methyl]-5-methyltriazol-4-yl] hydrogen carbonate?
[1-[(2-chlorophenyl)methyl]-5-methyltriazol-4-yl] hydrogen carbonate has a molecular weight of 267.67 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-chlorophenyl)methyl]-5-methyltriazol-4-yl] hydrogen carbonate is sourced from PubChem (CID 70516745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).