2-[2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-thiazole

C14H18F3N5S — CID 84591083

IUPAC2-[2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-thiazole
SMILESCC(C)Cn1cnnc1C1CCCN1c1nc(C(F)(F)F)cs1
InChIInChI=1S/C14H18F3N5S/c1-9(2)6-21-8-18-20-12(21)10-4-3-5-22(10)13-19-11(7-23-13)14(15,16)17/h7-10H,3-6H2,1-2H3
InChIKeyBRQSODYQILQTLC-UHFFFAOYSA-N
MW345.39 g/mol
LogP3.75
Rot. Bonds4

About 2-[2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-thiazole

2-[2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-thiazole (PubChem CID 84591083) has the molecular formula C14H18F3N5S and a molecular weight of 345.39 g/mol. Its IUPAC name is 2-[2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-thiazole
PubChem CID84591083
Molecular FormulaC14H18F3N5S
Molecular Weight345.39 g/mol
Exact Mass345.12
IUPAC Name2-[2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-thiazole
SMILESCC(C)Cn1cnnc1C1CCCN1c1nc(C(F)(F)F)cs1
InChIInChI=1S/C14H18F3N5S/c1-9(2)6-21-8-18-20-12(21)10-4-3-5-22(10)13-19-11(7-23-13)14(15,16)17/h7-10H,3-6H2,1-2H3
InChIKeyBRQSODYQILQTLC-UHFFFAOYSA-N
XLogP3.75
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-thiazole?
The IUPAC name of 2-[2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-thiazole (CID 84591083) is 2-[2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-thiazole.
What is the SMILES notation for 2-[2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-thiazole?
The canonical SMILES for 2-[2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-thiazole is CC(C)Cn1cnnc1C1CCCN1c1nc(C(F)(F)F)cs1.
What is the InChIKey of 2-[2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-thiazole?
The InChIKey is BRQSODYQILQTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N5S/c1-9(2)6-21-8-18-20-12(21)10-4-3-5-22(10)13-19-11(7-23-13)14(15,16)17/h7-10H,3-6H2,1-2H3.
What are the key properties of 2-[2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-thiazole?
2-[2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-thiazole has a molecular weight of 345.39 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-thiazole is sourced from PubChem (CID 84591083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).