ethyl 5-cyclopropyl-2-[(4-methoxyphenyl)methyl]-1,2,4-triazole-3-carboxylate

C16H19N3O3 — CID 155678798

IUPACethyl 5-cyclopropyl-2-[(4-methoxyphenyl)methyl]-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(C2CC2)nn1Cc1ccc(OC)cc1
InChIInChI=1S/C16H19N3O3/c1-3-22-16(20)15-17-14(12-6-7-12)18-19(15)10-11-4-8-13(21-2)9-5-11/h4-5,8-9,12H,3,6-7,10H2,1-2H3
InChIKeyBZTXBKRDPCNXAC-UHFFFAOYSA-N
MW301.35 g/mol
LogP2.39
Rot. Bonds6

About ethyl 5-cyclopropyl-2-[(4-methoxyphenyl)methyl]-1,2,4-triazole-3-carboxylate

ethyl 5-cyclopropyl-2-[(4-methoxyphenyl)methyl]-1,2,4-triazole-3-carboxylate (PubChem CID 155678798) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is ethyl 5-cyclopropyl-2-[(4-methoxyphenyl)methyl]-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyclopropyl-2-[(4-methoxyphenyl)methyl]-1,2,4-triazole-3-carboxylate
PubChem CID155678798
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Nameethyl 5-cyclopropyl-2-[(4-methoxyphenyl)methyl]-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(C2CC2)nn1Cc1ccc(OC)cc1
InChIInChI=1S/C16H19N3O3/c1-3-22-16(20)15-17-14(12-6-7-12)18-19(15)10-11-4-8-13(21-2)9-5-11/h4-5,8-9,12H,3,6-7,10H2,1-2H3
InChIKeyBZTXBKRDPCNXAC-UHFFFAOYSA-N
XLogP2.39
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-benzyl-5-cyclopropyl-1,2,4-triazole-3-carboxylate
CID 166121923
ethyl 1,5-bis[(4-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
CID 26223172
ethyl 5-[4-(4-fluorophenyl)cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 155422609
ethyl 4-[(3-methoxy-3-oxopropanoyl)amino]-1-[(4-methoxyphenyl)methyl]-3-methylpyrazole-5-carboxylate
CID 140830760
ethyl 1-[2-(4-methoxyphenyl)ethyl]tetrazole-5-carboxylate
CID 79318396
ethyl 1-benzyl-4-cyclopropylimidazole-2-carboxylate
CID 175214507
ethyl 5-amino-1-[(4-methoxyphenyl)methyl]imidazole-4-carboxylate
CID 12666140
ethyl 1-[(4-methoxyphenyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]cyclopentyl]oxytriazole-4-carboxylate
CID 155422689
ethyl 1-[(4-methoxyphenyl)methyl]-5-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 170928576
ethyl 1-[(4-methoxyphenyl)methyl]-5-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]methoxy]triazole-4-carboxylate
CID 155422748
ethyl 5-[4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 162009726
1-[(4-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid
CID 82295045

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyclopropyl-2-[(4-methoxyphenyl)methyl]-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-cyclopropyl-2-[(4-methoxyphenyl)methyl]-1,2,4-triazole-3-carboxylate (CID 155678798) is ethyl 5-cyclopropyl-2-[(4-methoxyphenyl)methyl]-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-cyclopropyl-2-[(4-methoxyphenyl)methyl]-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-cyclopropyl-2-[(4-methoxyphenyl)methyl]-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nc(C2CC2)nn1Cc1ccc(OC)cc1.
What is the InChIKey of ethyl 5-cyclopropyl-2-[(4-methoxyphenyl)methyl]-1,2,4-triazole-3-carboxylate?
The InChIKey is BZTXBKRDPCNXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-3-22-16(20)15-17-14(12-6-7-12)18-19(15)10-11-4-8-13(21-2)9-5-11/h4-5,8-9,12H,3,6-7,10H2,1-2H3.
What are the key properties of ethyl 5-cyclopropyl-2-[(4-methoxyphenyl)methyl]-1,2,4-triazole-3-carboxylate?
ethyl 5-cyclopropyl-2-[(4-methoxyphenyl)methyl]-1,2,4-triazole-3-carboxylate has a molecular weight of 301.35 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyclopropyl-2-[(4-methoxyphenyl)methyl]-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 155678798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).