3-cyclohexyl-1-methyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole

C14H21F3N4 — CID 63709998

IUPAC3-cyclohexyl-1-methyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole
SMILESCn1nc(C2CCCCC2)nc1C1(C(F)(F)F)CCNC1
InChIInChI=1S/C14H21F3N4/c1-21-12(13(14(15,16)17)7-8-18-9-13)19-11(20-21)10-5-3-2-4-6-10/h10,18H,2-9H2,1H3
InChIKeyXQBNUJKVLUSRCL-UHFFFAOYSA-N
MW302.34 g/mol
LogP2.66
Rot. Bonds2

About 3-cyclohexyl-1-methyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole

3-cyclohexyl-1-methyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole (PubChem CID 63709998) has the molecular formula C14H21F3N4 and a molecular weight of 302.34 g/mol. Its IUPAC name is 3-cyclohexyl-1-methyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole.

Molecular Properties

Compound Name3-cyclohexyl-1-methyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole
PubChem CID63709998
Molecular FormulaC14H21F3N4
Molecular Weight302.34 g/mol
Exact Mass302.17
IUPAC Name3-cyclohexyl-1-methyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole
SMILESCn1nc(C2CCCCC2)nc1C1(C(F)(F)F)CCNC1
InChIInChI=1S/C14H21F3N4/c1-21-12(13(14(15,16)17)7-8-18-9-13)19-11(20-21)10-5-3-2-4-6-10/h10,18H,2-9H2,1H3
InChIKeyXQBNUJKVLUSRCL-UHFFFAOYSA-N
XLogP2.66
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-methyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole?
The IUPAC name of 3-cyclohexyl-1-methyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole (CID 63709998) is 3-cyclohexyl-1-methyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole.
What is the SMILES notation for 3-cyclohexyl-1-methyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole?
The canonical SMILES for 3-cyclohexyl-1-methyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole is Cn1nc(C2CCCCC2)nc1C1(C(F)(F)F)CCNC1.
What is the InChIKey of 3-cyclohexyl-1-methyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole?
The InChIKey is XQBNUJKVLUSRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N4/c1-21-12(13(14(15,16)17)7-8-18-9-13)19-11(20-21)10-5-3-2-4-6-10/h10,18H,2-9H2,1H3.
What are the key properties of 3-cyclohexyl-1-methyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole?
3-cyclohexyl-1-methyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole has a molecular weight of 302.34 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-methyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole is sourced from PubChem (CID 63709998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).