4-(1-chloropropyl)-1-(1,3-dimethylpyrazol-4-yl)triazole

C10H14ClN5 — CID 102807363

IUPAC4-(1-chloropropyl)-1-(1,3-dimethylpyrazol-4-yl)triazole
SMILESCCC(Cl)c1cn(-c2cn(C)nc2C)nn1
InChIInChI=1S/C10H14ClN5/c1-4-8(11)9-5-16(14-12-9)10-6-15(3)13-7(10)2/h5-6,8H,4H2,1-3H3
InChIKeyBPVSPVAZJDZRBE-UHFFFAOYSA-N
MW239.71 g/mol
LogP2.00
Rot. Bonds3

About 4-(1-chloropropyl)-1-(1,3-dimethylpyrazol-4-yl)triazole

4-(1-chloropropyl)-1-(1,3-dimethylpyrazol-4-yl)triazole (PubChem CID 102807363) has the molecular formula C10H14ClN5 and a molecular weight of 239.71 g/mol. Its IUPAC name is 4-(1-chloropropyl)-1-(1,3-dimethylpyrazol-4-yl)triazole.

Molecular Properties

Compound Name4-(1-chloropropyl)-1-(1,3-dimethylpyrazol-4-yl)triazole
PubChem CID102807363
Molecular FormulaC10H14ClN5
Molecular Weight239.71 g/mol
Exact Mass239.09
IUPAC Name4-(1-chloropropyl)-1-(1,3-dimethylpyrazol-4-yl)triazole
SMILESCCC(Cl)c1cn(-c2cn(C)nc2C)nn1
InChIInChI=1S/C10H14ClN5/c1-4-8(11)9-5-16(14-12-9)10-6-15(3)13-7(10)2/h5-6,8H,4H2,1-3H3
InChIKeyBPVSPVAZJDZRBE-UHFFFAOYSA-N
XLogP2.00
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.71
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(1-chloropropyl)-1-(4-methyl-2-nitrophenyl)triazole
CID 113482777
4-(1-chloropropyl)-1-(2-nitrophenyl)triazole
CID 113482774
2-[1-(1-methyl-3-propan-2-ylpyrazol-4-yl)triazol-4-yl]ethanol
CID 114262782
4-(1-chloropropyl)-1-methylimidazole
CID 130509834
5-[[4-(1-chloropropyl)triazol-1-yl]methyl]-3-propyl-1,2,4-oxadiazole
CID 113482931
1-[1-(2,4,5-trichlorophenyl)triazol-4-yl]propan-1-amine
CID 106226938
4-(1-chloropropyl)-1-(2-phenylsulfanylethyl)triazole
CID 113482962
4-(1-chloro-2-methylbutyl)-1-methyltriazole
CID 130603857
N-[1-[1-(1,3-dimethylpyrazol-4-yl)-5-methyltriazol-4-yl]ethyl]propan-1-amine
CID 102806980
4-(1-chloropropyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole
CID 113482933
4-(1-chloropropyl)-1-[(5-fluoro-2-methylphenyl)methyl]triazole
CID 105374826
1-(1,3-dimethylpyrazol-4-yl)-5-propan-2-yltriazol-4-amine
CID 102807714

Frequently Asked Questions

What is the IUPAC name of 4-(1-chloropropyl)-1-(1,3-dimethylpyrazol-4-yl)triazole?
The IUPAC name of 4-(1-chloropropyl)-1-(1,3-dimethylpyrazol-4-yl)triazole (CID 102807363) is 4-(1-chloropropyl)-1-(1,3-dimethylpyrazol-4-yl)triazole.
What is the SMILES notation for 4-(1-chloropropyl)-1-(1,3-dimethylpyrazol-4-yl)triazole?
The canonical SMILES for 4-(1-chloropropyl)-1-(1,3-dimethylpyrazol-4-yl)triazole is CCC(Cl)c1cn(-c2cn(C)nc2C)nn1.
What is the InChIKey of 4-(1-chloropropyl)-1-(1,3-dimethylpyrazol-4-yl)triazole?
The InChIKey is BPVSPVAZJDZRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN5/c1-4-8(11)9-5-16(14-12-9)10-6-15(3)13-7(10)2/h5-6,8H,4H2,1-3H3.
What are the key properties of 4-(1-chloropropyl)-1-(1,3-dimethylpyrazol-4-yl)triazole?
4-(1-chloropropyl)-1-(1,3-dimethylpyrazol-4-yl)triazole has a molecular weight of 239.71 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloropropyl)-1-(1,3-dimethylpyrazol-4-yl)triazole is sourced from PubChem (CID 102807363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).