ethyl 5-propyl-1H-1,2,4-triazole-3-carboxylate

C8H13N3O2 — CID 63356019

IUPACethyl 5-propyl-1H-1,2,4-triazole-3-carboxylate
SMILESCCCc1nc(C(=O)OCC)n[nH]1
InChIInChI=1S/C8H13N3O2/c1-3-5-6-9-7(11-10-6)8(12)13-4-2/h3-5H2,1-2H3,(H,9,10,11)
InChIKeyRWOZNKGASWPXJH-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.93
Rot. Bonds4

About ethyl 5-propyl-1H-1,2,4-triazole-3-carboxylate

ethyl 5-propyl-1H-1,2,4-triazole-3-carboxylate (PubChem CID 63356019) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is ethyl 5-propyl-1H-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-propyl-1H-1,2,4-triazole-3-carboxylate
PubChem CID63356019
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Nameethyl 5-propyl-1H-1,2,4-triazole-3-carboxylate
SMILESCCCc1nc(C(=O)OCC)n[nH]1
InChIInChI=1S/C8H13N3O2/c1-3-5-6-9-7(11-10-6)8(12)13-4-2/h3-5H2,1-2H3,(H,9,10,11)
InChIKeyRWOZNKGASWPXJH-UHFFFAOYSA-N
XLogP0.93
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-(2-aminoethyl)-1H-1,2,4-triazole-3-carboxylate
CID 10513155
ethyl 5-[2-(methylamino)ethyl]-1H-1,2,4-triazole-3-carboxylate
CID 66288828
ethyl 5-(3-hydroxybutyl)-1H-1,2,4-triazole-3-carboxylate
CID 79200370
ethyl 5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-3-carboxylate
CID 103212096
N-(2-methoxyethoxy)-5-propyl-1H-1,2,4-triazole-3-carboxamide
CID 82721493
ethyl 5-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-3-carboxylate
CID 63381559
ethyl 5-(thian-4-ylmethyl)-1H-1,2,4-triazole-3-carboxylate
CID 83137629
ethyl 5-(2-ethylidene-4-fluoropent-3-enyl)-1H-1,2,4-triazole-3-carboxylate
CID 123878643
ethyl 5-[(1S)-1-aminobutyl]-1H-1,2,4-triazole-3-carboxylate
CID 107567893
methyl 2-[(2-methoxy-2-oxoethyl)-(5-propyl-1H-1,2,4-triazole-3-carbonyl)amino]acetate
CID 107858360
ethyl 5-[1-(ethylamino)propan-2-yl]-1H-1,2,4-triazole-3-carboxylate
CID 66288210
ethyl 5-(1-aminopentan-2-yl)-1H-1,2,4-triazole-3-carboxylate
CID 66289044

Frequently Asked Questions

What is the IUPAC name of ethyl 5-propyl-1H-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-propyl-1H-1,2,4-triazole-3-carboxylate (CID 63356019) is ethyl 5-propyl-1H-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-propyl-1H-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-propyl-1H-1,2,4-triazole-3-carboxylate is CCCc1nc(C(=O)OCC)n[nH]1.
What is the InChIKey of ethyl 5-propyl-1H-1,2,4-triazole-3-carboxylate?
The InChIKey is RWOZNKGASWPXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-3-5-6-9-7(11-10-6)8(12)13-4-2/h3-5H2,1-2H3,(H,9,10,11).
What are the key properties of ethyl 5-propyl-1H-1,2,4-triazole-3-carboxylate?
ethyl 5-propyl-1H-1,2,4-triazole-3-carboxylate has a molecular weight of 183.21 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-propyl-1H-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 63356019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).