5-propyl-3-[3-(trifluoromethyl)pyrrolidin-3-yl]-1H-1,2,4-triazole

C10H15F3N4 — CID 55227067

IUPAC5-propyl-3-[3-(trifluoromethyl)pyrrolidin-3-yl]-1H-1,2,4-triazole
SMILESCCCc1nc(C2(C(F)(F)F)CCNC2)n[nH]1
InChIInChI=1S/C10H15F3N4/c1-2-3-7-15-8(17-16-7)9(10(11,12)13)4-5-14-6-9/h14H,2-6H2,1H3,(H,15,16,17)
InChIKeyMROHAWSIQJNALN-UHFFFAOYSA-N
MW248.25 g/mol
LogP1.55
Rot. Bonds3

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

5-propyl-3-[3-(trifluoromethyl)pyrrolidin-3-yl]-1H-1,2,4-triazole (PubChem CID 55227067) has the molecular formula C10H15F3N4 and a molecular weight of 248.25 g/mol. Its IUPAC name is 5-propyl-3-[3-(trifluoromethyl)pyrrolidin-3-yl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-propyl-3-[3-(trifluoromethyl)pyrrolidin-3-yl]-1H-1,2,4-triazole
PubChem CID55227067
Molecular FormulaC10H15F3N4
Molecular Weight248.25 g/mol
Exact Mass248.12
IUPAC Name5-propyl-3-[3-(trifluoromethyl)pyrrolidin-3-yl]-1H-1,2,4-triazole
SMILESCCCc1nc(C2(C(F)(F)F)CCNC2)n[nH]1
InChIInChI=1S/C10H15F3N4/c1-2-3-7-15-8(17-16-7)9(10(11,12)13)4-5-14-6-9/h14H,2-6H2,1H3,(H,15,16,17)
InChIKeyMROHAWSIQJNALN-UHFFFAOYSA-N
XLogP1.55
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.25
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-propyl-3-[3-(trifluoromethyl)pyrrolidin-3-yl]-1H-1,2,4-triazole?
The IUPAC name of 5-propyl-3-[3-(trifluoromethyl)pyrrolidin-3-yl]-1H-1,2,4-triazole (CID 55227067) is 5-propyl-3-[3-(trifluoromethyl)pyrrolidin-3-yl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-propyl-3-[3-(trifluoromethyl)pyrrolidin-3-yl]-1H-1,2,4-triazole?
The canonical SMILES for 5-propyl-3-[3-(trifluoromethyl)pyrrolidin-3-yl]-1H-1,2,4-triazole is CCCc1nc(C2(C(F)(F)F)CCNC2)n[nH]1.
What is the InChIKey of 5-propyl-3-[3-(trifluoromethyl)pyrrolidin-3-yl]-1H-1,2,4-triazole?
The InChIKey is MROHAWSIQJNALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N4/c1-2-3-7-15-8(17-16-7)9(10(11,12)13)4-5-14-6-9/h14H,2-6H2,1H3,(H,15,16,17).
What are the key properties of 5-propyl-3-[3-(trifluoromethyl)pyrrolidin-3-yl]-1H-1,2,4-triazole?
5-propyl-3-[3-(trifluoromethyl)pyrrolidin-3-yl]-1H-1,2,4-triazole has a molecular weight of 248.25 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propyl-3-[3-(trifluoromethyl)pyrrolidin-3-yl]-1H-1,2,4-triazole is sourced from PubChem (CID 55227067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).