3-chloro-5-(1-methoxybutyl)-1H-1,2,4-triazole

C7H12ClN3O — CID 116734164

IUPAC3-chloro-5-(1-methoxybutyl)-1H-1,2,4-triazole
SMILESCCCC(OC)c1nc(Cl)n[nH]1
InChIInChI=1S/C7H12ClN3O/c1-3-4-5(12-2)6-9-7(8)11-10-6/h5H,3-4H2,1-2H3,(H,9,10,11)
InChIKeyQHEWVLROYSQBPZ-UHFFFAOYSA-N
MW189.65 g/mol
LogP1.95
Rot. Bonds4

About 3-chloro-5-(1-methoxybutyl)-1H-1,2,4-triazole

3-chloro-5-(1-methoxybutyl)-1H-1,2,4-triazole (PubChem CID 116734164) has the molecular formula C7H12ClN3O and a molecular weight of 189.65 g/mol. Its IUPAC name is 3-chloro-5-(1-methoxybutyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-5-(1-methoxybutyl)-1H-1,2,4-triazole
PubChem CID116734164
Molecular FormulaC7H12ClN3O
Molecular Weight189.65 g/mol
Exact Mass189.07
IUPAC Name3-chloro-5-(1-methoxybutyl)-1H-1,2,4-triazole
SMILESCCCC(OC)c1nc(Cl)n[nH]1
InChIInChI=1S/C7H12ClN3O/c1-3-4-5(12-2)6-9-7(8)11-10-6/h5H,3-4H2,1-2H3,(H,9,10,11)
InChIKeyQHEWVLROYSQBPZ-UHFFFAOYSA-N
XLogP1.95
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.65
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-amino-2-(3-chloro-1H-1,2,4-triazol-5-yl)-3-sulfanylidenepropanoate
CID 88775236
2-(1-methoxybutyl)-4-methyl-1H-pyrimidin-6-one
CID 136997551
5-(4-chlorophenyl)-4-hydroxy-2-(1-methoxybutyl)-1H-pyrimidin-6-one
CID 116705970
5-iodo-2-(1-methoxybutyl)-4-propan-2-yl-1H-pyrimidin-6-one
CID 136983253
2-methoxy-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethanamine
CID 106110810
3-(1-methoxypropyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136965373
5-bromo-4-chloro-2-(1-methoxybutyl)-6-propan-2-ylpyrimidine
CID 116706495
2-(1-methoxybutyl)-4-(methylaminomethyl)-1H-pyrimidin-6-one
CID 136965380
3-(1-methoxybutyl)-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-oxadiazole
CID 154760139
3-(1-ethoxybutyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136965370
4-chloro-2-(1-methoxybutyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
CID 116706258
5-(2-bromophenyl)-4-hydroxy-2-(1-methoxybutyl)-1H-pyrimidin-6-one
CID 116706012

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(1-methoxybutyl)-1H-1,2,4-triazole?
The IUPAC name of 3-chloro-5-(1-methoxybutyl)-1H-1,2,4-triazole (CID 116734164) is 3-chloro-5-(1-methoxybutyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-chloro-5-(1-methoxybutyl)-1H-1,2,4-triazole?
The canonical SMILES for 3-chloro-5-(1-methoxybutyl)-1H-1,2,4-triazole is CCCC(OC)c1nc(Cl)n[nH]1.
What is the InChIKey of 3-chloro-5-(1-methoxybutyl)-1H-1,2,4-triazole?
The InChIKey is QHEWVLROYSQBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClN3O/c1-3-4-5(12-2)6-9-7(8)11-10-6/h5H,3-4H2,1-2H3,(H,9,10,11).
What are the key properties of 3-chloro-5-(1-methoxybutyl)-1H-1,2,4-triazole?
3-chloro-5-(1-methoxybutyl)-1H-1,2,4-triazole has a molecular weight of 189.65 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(1-methoxybutyl)-1H-1,2,4-triazole is sourced from PubChem (CID 116734164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).