5-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)tetrazole

C10H13F3N8 — CID 138025137

IUPAC5-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)tetrazole
SMILESFC(F)(F)Cn1nnnc1CN1CCC[C@H]1c1ncn[nH]1
InChIInChI=1S/C10H13F3N8/c11-10(12,13)5-21-8(16-18-19-21)4-20-3-1-2-7(20)9-14-6-15-17-9/h6-7H,1-5H2,(H,14,15,17)/t7-/m0/s1
InChIKeyZEDZGOQIEMPRFA-ZETCQYMHSA-N
MW302.26 g/mol
LogP0.69
Rot. Bonds4

About 5-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)tetrazole

5-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)tetrazole (PubChem CID 138025137) has the molecular formula C10H13F3N8 and a molecular weight of 302.26 g/mol. Its IUPAC name is 5-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)tetrazole.

Molecular Properties

Compound Name5-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)tetrazole
PubChem CID138025137
Molecular FormulaC10H13F3N8
Molecular Weight302.26 g/mol
Exact Mass302.12
IUPAC Name5-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)tetrazole
SMILESFC(F)(F)Cn1nnnc1CN1CCC[C@H]1c1ncn[nH]1
InChIInChI=1S/C10H13F3N8/c11-10(12,13)5-21-8(16-18-19-21)4-20-3-1-2-7(20)9-14-6-15-17-9/h6-7H,1-5H2,(H,14,15,17)/t7-/m0/s1
InChIKeyZEDZGOQIEMPRFA-ZETCQYMHSA-N
XLogP0.69
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.26
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-ethyl-5-{[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl}-1H-1,2,4-triazole
CID 77090173
2-methyl-5-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole
CID 136585671
4-methyl-3-propan-2-yl-5-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-1,2,4-triazole
CID 138025128
2-tert-butyl-5-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]tetrazole
CID 138025139
3-Methyl-5-(4-[3-(2-[2,2,2-trifluoroethyl]guanidino)-1,2,4-triazol-1-yl]butyl)-1,2,4-triazole
CID 21279818
4,4,4-trifluoro-N-propyl-1-(1H-1,2,4-triazol-5-yl)butan-1-amine
CID 65360090
N-ethyl-4,4,4-trifluoro-1-(1H-1,2,4-triazol-5-yl)butan-1-amine
CID 65360240
4,4,4-trifluoro-1-(1H-1,2,4-triazol-5-yl)butan-1-amine
CID 65363011
2-(1H-1,2,4-triazol-5-yl)-1-(2,2,2-trifluoroethyl)piperidine
CID 84599253
(2S)-2-(1H-1,2,4-triazol-5-yl)-1-(2,2,2-trifluoroethyl)piperidine
CID 97613425
(2R)-2-(1H-1,2,4-triazol-5-yl)-1-(2,2,2-trifluoroethyl)piperidine
CID 97613426
N-ethyl-5,5,5-trifluoro-1-(1H-1,2,4-triazol-5-yl)pentan-1-amine
CID 115516967

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)tetrazole?
The IUPAC name of 5-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)tetrazole (CID 138025137) is 5-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)tetrazole.
What is the SMILES notation for 5-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)tetrazole?
The canonical SMILES for 5-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)tetrazole is FC(F)(F)Cn1nnnc1CN1CCC[C@H]1c1ncn[nH]1.
What is the InChIKey of 5-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)tetrazole?
The InChIKey is ZEDZGOQIEMPRFA-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H13F3N8/c11-10(12,13)5-21-8(16-18-19-21)4-20-3-1-2-7(20)9-14-6-15-17-9/h6-7H,1-5H2,(H,14,15,17)/t7-/m0/s1.
What are the key properties of 5-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)tetrazole?
5-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)tetrazole has a molecular weight of 302.26 g/mol, XLogP of 0.69, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)tetrazole is sourced from PubChem (CID 138025137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).