3-(chloromethyl)-4-cyclopropyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole

C9H8ClF6N3 — CID 103311303

IUPAC3-(chloromethyl)-4-cyclopropyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole
SMILESFC(F)(F)C(c1nnc(CCl)n1C1CC1)C(F)(F)F
InChIInChI=1S/C9H8ClF6N3/c10-3-5-17-18-7(19(5)4-1-2-4)6(8(11,12)13)9(14,15)16/h4,6H,1-3H2
InChIKeySVACHHQOYGKGDD-UHFFFAOYSA-N
MW307.63 g/mol
LogP3.56
Rot. Bonds3

About 3-(chloromethyl)-4-cyclopropyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole

3-(chloromethyl)-4-cyclopropyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole (PubChem CID 103311303) has the molecular formula C9H8ClF6N3 and a molecular weight of 307.63 g/mol. Its IUPAC name is 3-(chloromethyl)-4-cyclopropyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-4-cyclopropyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole
PubChem CID103311303
Molecular FormulaC9H8ClF6N3
Molecular Weight307.63 g/mol
Exact Mass307.03
IUPAC Name3-(chloromethyl)-4-cyclopropyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole
SMILESFC(F)(F)C(c1nnc(CCl)n1C1CC1)C(F)(F)F
InChIInChI=1S/C9H8ClF6N3/c10-3-5-17-18-7(19(5)4-1-2-4)6(8(11,12)13)9(14,15)16/h4,6H,1-3H2
InChIKeySVACHHQOYGKGDD-UHFFFAOYSA-N
XLogP3.56
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.63
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(chloromethyl)-4-cyclopropyl-5-methyl-4H-1,2,4-triazole hydrochloride
CID 71758101
3,4-Di(propan-2-yl)-5-(trifluoromethyl)-1,2,4-triazole
CID 57973802
3-Cyclopropyl-5-methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 71010953
3-Cyclopropyl-5-ethyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 117905819
3-(Difluoromethyl)-4,5-di(propan-2-yl)-1,2,4-triazole
CID 176773653
3-(chloromethyl)-5-cyclopropyl-4-methyl-4H-1,2,4-triazole
CID 47003019
3-Chloro-5-propan-2-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 63384888
3-Chloro-5-cyclopropyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 63384933
3-Chloro-5-propan-2-yl-4-(3,3,3-trifluoropropyl)-1,2,4-triazole
CID 63385162
3-Chloro-5-cyclopropyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazole
CID 63385163
3-(chloromethyl)-4-cyclopropyl-5-methyl-4H-1,2,4-triazole
CID 71758102
3-(Chloromethyl)-4-cyclopropyl-5-(4,4-difluorocyclohexyl)-1,2,4-triazole
CID 81934618

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-4-cyclopropyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-4-cyclopropyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole (CID 103311303) is 3-(chloromethyl)-4-cyclopropyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-4-cyclopropyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-4-cyclopropyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole is FC(F)(F)C(c1nnc(CCl)n1C1CC1)C(F)(F)F.
What is the InChIKey of 3-(chloromethyl)-4-cyclopropyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole?
The InChIKey is SVACHHQOYGKGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF6N3/c10-3-5-17-18-7(19(5)4-1-2-4)6(8(11,12)13)9(14,15)16/h4,6H,1-3H2.
What are the key properties of 3-(chloromethyl)-4-cyclopropyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole?
3-(chloromethyl)-4-cyclopropyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole has a molecular weight of 307.63 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4-cyclopropyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole is sourced from PubChem (CID 103311303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).