cis-methyl (1S,2S)-2-[[6-[5-(chloromethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylate

C19H25ClN4O3 — CID 175909941

IUPACcis-methyl (1S,2S)-2-[[6-[5-(chloromethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CCCC[C@@H]1COc1ccc(-c2nnn(C)c2CCl)nc1C
InChIInChI=1S/C19H25ClN4O3/c1-12-17(27-11-13-6-4-5-7-14(13)19(25)26-3)9-8-15(21-12)18-16(10-20)24(2)23-22-18/h8-9,13-14H,4-7,10-11H2,1-3H3/t13-,14+/m1/s1
InChIKeyCTDNXZPADJECPQ-KGLIPLIRSA-N
MW392.89 g/mol
LogP3.28
Rot. Bonds6

About cis-methyl (1S,2S)-2-[[6-[5-(chloromethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylate

cis-methyl (1S,2S)-2-[[6-[5-(chloromethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylate (PubChem CID 175909941) has the molecular formula C19H25ClN4O3 and a molecular weight of 392.89 g/mol. Its IUPAC name is cis-methyl (1S,2S)-2-[[6-[5-(chloromethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1S,2S)-2-[[6-[5-(chloromethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylate
PubChem CID175909941
Molecular FormulaC19H25ClN4O3
Molecular Weight392.89 g/mol
Exact Mass392.16
IUPAC Namecis-methyl (1S,2S)-2-[[6-[5-(chloromethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CCCC[C@@H]1COc1ccc(-c2nnn(C)c2CCl)nc1C
InChIInChI=1S/C19H25ClN4O3/c1-12-17(27-11-13-6-4-5-7-14(13)19(25)26-3)9-8-15(21-12)18-16(10-20)24(2)23-22-18/h8-9,13-14H,4-7,10-11H2,1-3H3/t13-,14+/m1/s1
InChIKeyCTDNXZPADJECPQ-KGLIPLIRSA-N
XLogP3.28
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze cis-methyl (1S,2S)-2-[[6-[5-(chloromethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylate
CID 175234506
cis-methyl (1R,2R)-2-[[6-[5-(azidomethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylate
CID 155423006
cis-methyl (1S,2S)-2-[[6-(5-formyl-1-methyltriazol-4-yl)-2-methyl-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylate
CID 163282773
cis-(1R,2R)-2-[[2-methyl-6-[1-methyl-5-[2-(2-methylpropoxy)-2-oxoethyl]triazol-4-yl]-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid
CID 167597323
cis-(1S,2S)-2-[[2-methyl-6-[1-methyl-5-[[(2R)-pentan-2-yl]oxycarbonylamino]triazol-4-yl]-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylic acid
CID 175909939
cis-(1S,2S)-2-[[6-[5-[(6-ethoxypyrazin-2-yl)amino]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylic acid
CID 175909884
trans-methyl (1S,3S)-3-[[6-[5-(2-aminoethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 138719628
cis-(1S,2S)-2-[[6-[5-[[5-(cyclopropylmethyl)tetrazol-2-yl]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid
CID 163282775
cis-(1R,2R)-2-[[6-[5-[(6-cyclopropylpyrimidin-4-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid
CID 155422939
trans-(1S,3S)-3-[[6-[5-(bromomethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 138684979
cis-methyl (1S,2S)-2-[[2-methyl-6-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-oxazol-5-yl]-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylate
CID 175909967
3-[[6-[5-(aminomethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 138684876

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1S,2S)-2-[[6-[5-(chloromethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylate?
The IUPAC name of cis-methyl (1S,2S)-2-[[6-[5-(chloromethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylate (CID 175909941) is cis-methyl (1S,2S)-2-[[6-[5-(chloromethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylate.
What is the SMILES notation for cis-methyl (1S,2S)-2-[[6-[5-(chloromethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylate?
The canonical SMILES for cis-methyl (1S,2S)-2-[[6-[5-(chloromethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylate is COC(=O)[C@H]1CCCC[C@@H]1COc1ccc(-c2nnn(C)c2CCl)nc1C.
What is the InChIKey of cis-methyl (1S,2S)-2-[[6-[5-(chloromethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylate?
The InChIKey is CTDNXZPADJECPQ-KGLIPLIRSA-N. The full InChI is InChI=1S/C19H25ClN4O3/c1-12-17(27-11-13-6-4-5-7-14(13)19(25)26-3)9-8-15(21-12)18-16(10-20)24(2)23-22-18/h8-9,13-14H,4-7,10-11H2,1-3H3/t13-,14+/m1/s1.
What are the key properties of cis-methyl (1S,2S)-2-[[6-[5-(chloromethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylate?
cis-methyl (1S,2S)-2-[[6-[5-(chloromethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylate has a molecular weight of 392.89 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,2S)-2-[[6-[5-(chloromethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 175909941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).