propyl triazole-1-carboxylate

C6H9N3O2 — CID 141183769

IUPACpropyl triazole-1-carboxylate
SMILESCCCOC(=O)n1ccnn1
InChIInChI=1S/C6H9N3O2/c1-2-5-11-6(10)9-4-3-7-8-9/h3-4H,2,5H2,1H3
InChIKeyZNUGVFCTFIJHPA-UHFFFAOYSA-N
MW155.16 g/mol
LogP0.67
Rot. Bonds2

About propyl triazole-1-carboxylate

propyl triazole-1-carboxylate (PubChem CID 141183769) has the molecular formula C6H9N3O2 and a molecular weight of 155.16 g/mol. Its IUPAC name is propyl triazole-1-carboxylate.

Molecular Properties

Compound Namepropyl triazole-1-carboxylate
PubChem CID141183769
Molecular FormulaC6H9N3O2
Molecular Weight155.16 g/mol
Exact Mass155.07
IUPAC Namepropyl triazole-1-carboxylate
SMILESCCCOC(=O)n1ccnn1
InChIInChI=1S/C6H9N3O2/c1-2-5-11-6(10)9-4-3-7-8-9/h3-4H,2,5H2,1H3
InChIKeyZNUGVFCTFIJHPA-UHFFFAOYSA-N
XLogP0.67
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.16
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

carbamoyl triazole-1-carboxylate
CID 140664884
hexyl pyrazole-1-carboxylate
CID 134846736
2-octyl-1-(triazol-1-yl)dodecan-1-one
CID 19788746
dipropyl 2-[4-(1,3-dioxo-1,3-dipropoxypropan-2-ylidene)cyclohexa-2,5-dien-1-ylidene]propanedioate
CID 101063941
propyl carbamate;dihydrochloride
CID 87576214
(5-bromo-4-ethyltriazol-1-yl)-(triazol-1-yl)methanone
CID 91424998
butyl imidazole-1-carboxylate
CID 12840941
3-methoxy-2-(triazol-1-yl)propanamide
CID 91293121
1-O-ethyl 2-O-propyl oxalate
CID 6420312
propyl azepane-1-carboxylate
CID 91585333
propyl 1H-pyridazine-2-carboxylate
CID 151125761
butyl 2-ethylimidazole-1-carboxylate
CID 154015301

Frequently Asked Questions

What is the IUPAC name of propyl triazole-1-carboxylate?
The IUPAC name of propyl triazole-1-carboxylate (CID 141183769) is propyl triazole-1-carboxylate.
What is the SMILES notation for propyl triazole-1-carboxylate?
The canonical SMILES for propyl triazole-1-carboxylate is CCCOC(=O)n1ccnn1.
What is the InChIKey of propyl triazole-1-carboxylate?
The InChIKey is ZNUGVFCTFIJHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2/c1-2-5-11-6(10)9-4-3-7-8-9/h3-4H,2,5H2,1H3.
What are the key properties of propyl triazole-1-carboxylate?
propyl triazole-1-carboxylate has a molecular weight of 155.16 g/mol, XLogP of 0.67, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl triazole-1-carboxylate is sourced from PubChem (CID 141183769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).