prop-2-ynyl 2-(3,4-dichlorophenyl)-5-methyltriazole-4-carboxylate

C13H9Cl2N3O2 — CID 95909867

IUPACprop-2-ynyl 2-(3,4-dichlorophenyl)-5-methyltriazole-4-carboxylate
SMILESC#CCOC(=O)c1nn(-c2ccc(Cl)c(Cl)c2)nc1C
InChIInChI=1S/C13H9Cl2N3O2/c1-3-6-20-13(19)12-8(2)16-18(17-12)9-4-5-10(14)11(15)7-9/h1,4-5,7H,6H2,2H3
InChIKeyNAJATIZCPWJAQW-UHFFFAOYSA-N
MW310.14 g/mol
LogP2.67
Rot. Bonds3

About prop-2-ynyl 2-(3,4-dichlorophenyl)-5-methyltriazole-4-carboxylate

prop-2-ynyl 2-(3,4-dichlorophenyl)-5-methyltriazole-4-carboxylate (PubChem CID 95909867) has the molecular formula C13H9Cl2N3O2 and a molecular weight of 310.14 g/mol. Its IUPAC name is prop-2-ynyl 2-(3,4-dichlorophenyl)-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Nameprop-2-ynyl 2-(3,4-dichlorophenyl)-5-methyltriazole-4-carboxylate
PubChem CID95909867
Molecular FormulaC13H9Cl2N3O2
Molecular Weight310.14 g/mol
Exact Mass309.01
IUPAC Nameprop-2-ynyl 2-(3,4-dichlorophenyl)-5-methyltriazole-4-carboxylate
SMILESC#CCOC(=O)c1nn(-c2ccc(Cl)c(Cl)c2)nc1C
InChIInChI=1S/C13H9Cl2N3O2/c1-3-6-20-13(19)12-8(2)16-18(17-12)9-4-5-10(14)11(15)7-9/h1,4-5,7H,6H2,2H3
InChIKeyNAJATIZCPWJAQW-UHFFFAOYSA-N
XLogP2.67
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.14
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(3,4-dichlorophenyl)-5-methyltriazole-4-carboxylate
CID 95909870
2-(3,4-dichlorophenyl)-5-methyltriazole-4-carboxamide
CID 95909871
ethyl 2-(4-chlorophenyl)-5-methyltriazole-4-carboxylate
CID 50849373
2-(3-chlorophenyl)-5-methyl-N-prop-2-ynyltriazole-4-carboxamide
CID 30601244
[2-(azocan-1-yl)-2-oxoethyl] 2-(3-chlorophenyl)-5-methyltriazole-4-carboxylate
CID 9490621
[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate
CID 46669797
N-(3,4-dichlorophenyl)-5-methyl-2-phenyltriazole-4-carboxamide
CID 26085730
ethyl 5-methyl-2-(3-nitrophenyl)triazole-4-carboxylate
CID 139830158
ethyl 5-methyl-2-(2-methylphenyl)triazole-4-carboxylate
CID 50873970
ethyl 2-(3-cyano-1-propan-2-ylindol-5-yl)-5-methyltriazole-4-carboxylate
CID 166063194
ethyl 1-(3,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxylate
CID 24822410
ethyl 3-(3,4-dichlorophenyl)-5-methylimidazole-4-carboxylate
CID 69038701

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 2-(3,4-dichlorophenyl)-5-methyltriazole-4-carboxylate?
The IUPAC name of prop-2-ynyl 2-(3,4-dichlorophenyl)-5-methyltriazole-4-carboxylate (CID 95909867) is prop-2-ynyl 2-(3,4-dichlorophenyl)-5-methyltriazole-4-carboxylate.
What is the SMILES notation for prop-2-ynyl 2-(3,4-dichlorophenyl)-5-methyltriazole-4-carboxylate?
The canonical SMILES for prop-2-ynyl 2-(3,4-dichlorophenyl)-5-methyltriazole-4-carboxylate is C#CCOC(=O)c1nn(-c2ccc(Cl)c(Cl)c2)nc1C.
What is the InChIKey of prop-2-ynyl 2-(3,4-dichlorophenyl)-5-methyltriazole-4-carboxylate?
The InChIKey is NAJATIZCPWJAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2N3O2/c1-3-6-20-13(19)12-8(2)16-18(17-12)9-4-5-10(14)11(15)7-9/h1,4-5,7H,6H2,2H3.
What are the key properties of prop-2-ynyl 2-(3,4-dichlorophenyl)-5-methyltriazole-4-carboxylate?
prop-2-ynyl 2-(3,4-dichlorophenyl)-5-methyltriazole-4-carboxylate has a molecular weight of 310.14 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 2-(3,4-dichlorophenyl)-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 95909867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).