4-chloro-1-methyl-5-(1,1,2,2,2-pentafluoroethyl)triazole

C5H3ClF5N3 — CID 87804715

IUPAC4-chloro-1-methyl-5-(1,1,2,2,2-pentafluoroethyl)triazole
SMILESCn1nnc(Cl)c1C(F)(F)C(F)(F)F
InChIInChI=1S/C5H3ClF5N3/c1-14-2(3(6)12-13-14)4(7,8)5(9,10)11/h1H3
InChIKeyCNHNMECEMDXSKY-UHFFFAOYSA-N
MW235.54 g/mol
LogP2.12
Rot. Bonds1

About 4-chloro-1-methyl-5-(1,1,2,2,2-pentafluoroethyl)triazole

4-chloro-1-methyl-5-(1,1,2,2,2-pentafluoroethyl)triazole (PubChem CID 87804715) has the molecular formula C5H3ClF5N3 and a molecular weight of 235.54 g/mol. Its IUPAC name is 4-chloro-1-methyl-5-(1,1,2,2,2-pentafluoroethyl)triazole.

Molecular Properties

Compound Name4-chloro-1-methyl-5-(1,1,2,2,2-pentafluoroethyl)triazole
PubChem CID87804715
Molecular FormulaC5H3ClF5N3
Molecular Weight235.54 g/mol
Exact Mass234.99
IUPAC Name4-chloro-1-methyl-5-(1,1,2,2,2-pentafluoroethyl)triazole
SMILESCn1nnc(Cl)c1C(F)(F)C(F)(F)F
InChIInChI=1S/C5H3ClF5N3/c1-14-2(3(6)12-13-14)4(7,8)5(9,10)11/h1H3
InChIKeyCNHNMECEMDXSKY-UHFFFAOYSA-N
XLogP2.12
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.54
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-1,5-dimethyltriazole
CID 69384820
2-amino-2-(5-bromo-3-methyltriazol-4-yl)-3,3,3-trifluoropropanoic acid
CID 106463448
4-(1,1,2,2,2-pentachloroethyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-propyltriazole
CID 87804685
3,4-dichloro-1-methyl-5-(trifluoromethyl)pyrazole
CID 11820701
1-hexyl-4-nitro-5-(1,1,2,2,2-pentafluoroethyl)triazole
CID 87803258
4,5-bis(1,1,2,2,2-pentafluoroethyl)-1-propan-2-yltriazole
CID 87803610
1-ethyl-4-methyl-5-(1,1,2,2,2-pentafluoroethyl)triazole
CID 87804077
4-ethyl-1-methyl-5-(trichloromethyl)triazole
CID 69382532
1-methyl-4-propan-2-yl-5-(trichloromethyl)triazole
CID 69388327
4-(1,1,2,2,2-pentafluoroethyl)-1-propyl-5-(trifluoromethyl)triazole
CID 87804250
4-chloro-3-methyl-6H-triazolo[4,5-d]pyridazin-7-one
CID 135519037
7-chloro-5-fluoro-1-methyl-4-nitrobenzotriazole
CID 54454224

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-methyl-5-(1,1,2,2,2-pentafluoroethyl)triazole?
The IUPAC name of 4-chloro-1-methyl-5-(1,1,2,2,2-pentafluoroethyl)triazole (CID 87804715) is 4-chloro-1-methyl-5-(1,1,2,2,2-pentafluoroethyl)triazole.
What is the SMILES notation for 4-chloro-1-methyl-5-(1,1,2,2,2-pentafluoroethyl)triazole?
The canonical SMILES for 4-chloro-1-methyl-5-(1,1,2,2,2-pentafluoroethyl)triazole is Cn1nnc(Cl)c1C(F)(F)C(F)(F)F.
What is the InChIKey of 4-chloro-1-methyl-5-(1,1,2,2,2-pentafluoroethyl)triazole?
The InChIKey is CNHNMECEMDXSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3ClF5N3/c1-14-2(3(6)12-13-14)4(7,8)5(9,10)11/h1H3.
What are the key properties of 4-chloro-1-methyl-5-(1,1,2,2,2-pentafluoroethyl)triazole?
4-chloro-1-methyl-5-(1,1,2,2,2-pentafluoroethyl)triazole has a molecular weight of 235.54 g/mol, XLogP of 2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methyl-5-(1,1,2,2,2-pentafluoroethyl)triazole is sourced from PubChem (CID 87804715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).