1-methoxyethyl 4-[1-(2-chloro-3-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C16H18ClN5O3 — CID 87452495

IUPAC1-methoxyethyl 4-[1-(2-chloro-3-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOC(C)OC(=O)N1CC=C(c2cn(-c3cccnc3Cl)nn2)CC1
InChIInChI=1S/C16H18ClN5O3/c1-11(24-2)25-16(23)21-8-5-12(6-9-21)13-10-22(20-19-13)14-4-3-7-18-15(14)17/h3-5,7,10-11H,6,8-9H2,1-2H3
InChIKeyWZXSKXXEOBELOR-UHFFFAOYSA-N
MW363.81 g/mol
LogP2.53
Rot. Bonds4

About 1-methoxyethyl 4-[1-(2-chloro-3-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

1-methoxyethyl 4-[1-(2-chloro-3-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 87452495) has the molecular formula C16H18ClN5O3 and a molecular weight of 363.81 g/mol. Its IUPAC name is 1-methoxyethyl 4-[1-(2-chloro-3-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Name1-methoxyethyl 4-[1-(2-chloro-3-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID87452495
Molecular FormulaC16H18ClN5O3
Molecular Weight363.81 g/mol
Exact Mass363.11
IUPAC Name1-methoxyethyl 4-[1-(2-chloro-3-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOC(C)OC(=O)N1CC=C(c2cn(-c3cccnc3Cl)nn2)CC1
InChIInChI=1S/C16H18ClN5O3/c1-11(24-2)25-16(23)21-8-5-12(6-9-21)13-10-22(20-19-13)14-4-3-7-18-15(14)17/h3-5,7,10-11H,6,8-9H2,1-2H3
InChIKeyWZXSKXXEOBELOR-UHFFFAOYSA-N
XLogP2.53
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.81
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-methoxyethyl 4-[1-(2-chloro-3-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

propyl 4-[1-(4-fluorophenyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58945831
N,2-dimethylpropan-2-amine;4-[1-(2-fluorophenyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 69462125
1-[4-[1-(2-fluorophenyl)triazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]-3,3-dimethylbutan-1-one
CID 44588429
tert-butyl 4-[1-(6-fluoro-2-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58945867
4-[1-(2-chloro-3-pyridinyl)-5-methyltriazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid;piperidine-1-carboxamide
CID 87452519
N-tert-butyl-5-[1-(2-chloro-3-pyridinyl)-5-methyltriazol-4-yl]-N-methyl-2,3,4,7-tetrahydroazepine-1-carboxamide
CID 143163466
ethyl 4-[2-(diaminomethylideneamino)-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 144802146
6-[1-(2-chloro-3-pyridinyl)triazol-4-yl]-2,3-dihydro-1H-indole
CID 167944483
tert-butyl 4-thieno[2,3-b]pyridin-3-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 139630002
N-(3,5-dimethoxyphenyl)-4-(1-propylpyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 53161211
[1-(2-chloro-3-pyridinyl)triazol-4-yl]methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate
CID 134156515
4-[1-(2-methoxyphenyl)triazol-4-yl]-1,2,3,6-tetrahydropyridine
CID 141130392

Frequently Asked Questions

What is the IUPAC name of 1-methoxyethyl 4-[1-(2-chloro-3-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of 1-methoxyethyl 4-[1-(2-chloro-3-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 87452495) is 1-methoxyethyl 4-[1-(2-chloro-3-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for 1-methoxyethyl 4-[1-(2-chloro-3-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for 1-methoxyethyl 4-[1-(2-chloro-3-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is COC(C)OC(=O)N1CC=C(c2cn(-c3cccnc3Cl)nn2)CC1.
What is the InChIKey of 1-methoxyethyl 4-[1-(2-chloro-3-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is WZXSKXXEOBELOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN5O3/c1-11(24-2)25-16(23)21-8-5-12(6-9-21)13-10-22(20-19-13)14-4-3-7-18-15(14)17/h3-5,7,10-11H,6,8-9H2,1-2H3.
What are the key properties of 1-methoxyethyl 4-[1-(2-chloro-3-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
1-methoxyethyl 4-[1-(2-chloro-3-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 363.81 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxyethyl 4-[1-(2-chloro-3-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 87452495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).