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

C12H20N8 — CID 138025139

IUPAC2-tert-butyl-5-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]tetrazole
SMILESCC(C)(C)n1nnc(CN2CCC[C@H]2c2ncn[nH]2)n1
InChIInChI=1S/C12H20N8/c1-12(2,3)20-17-10(15-18-20)7-19-6-4-5-9(19)11-13-8-14-16-11/h8-9H,4-7H2,1-3H3,(H,13,14,16)/t9-/m0/s1
InChIKeyAWSRLZCGNMFFRE-VIFPVBQESA-N
MW276.35 g/mol
LogP0.88
Rot. Bonds3

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

2-tert-butyl-5-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]tetrazole (PubChem CID 138025139) has the molecular formula C12H20N8 and a molecular weight of 276.35 g/mol. Its IUPAC name is 2-tert-butyl-5-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]tetrazole.

Molecular Properties

Compound Name2-tert-butyl-5-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]tetrazole
PubChem CID138025139
Molecular FormulaC12H20N8
Molecular Weight276.35 g/mol
Exact Mass276.18
IUPAC Name2-tert-butyl-5-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]tetrazole
SMILESCC(C)(C)n1nnc(CN2CCC[C@H]2c2ncn[nH]2)n1
InChIInChI=1S/C12H20N8/c1-12(2,3)20-17-10(15-18-20)7-19-6-4-5-9(19)11-13-8-14-16-11/h8-9H,4-7H2,1-3H3,(H,13,14,16)/t9-/m0/s1
InChIKeyAWSRLZCGNMFFRE-VIFPVBQESA-N
XLogP0.88
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-tert-butyl-5-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]tetrazole with MolForge

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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
(3S)-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)piperidine
CID 129613238
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
N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1-[3-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1H-1,2,4-triazol-5-yl]-N-methylmethanamine
CID 137971047
5-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)tetrazole
CID 138025137
1-[(2S,4S)-4-fluoro-1-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidin-2-yl]-N-methylmethanamine
CID 167744073
1-[3-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1H-1,2,4-triazol-5-yl]-N-methyl-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]methanamine
CID 167859681
3-isobutyl-5-[1-(1H-1,2,4-triazol-1-yl)ethyl]-1H-1,2,4-triazole
CID 50954918
1-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)methyl]-2-[5-(propan-2-yl)-1H-1,2,4-triazol-3-yl]piperidine
CID 128994916
1-[1-(1H-1,2,4-triazol-5-yl)propyl]-1,2,4-triazole
CID 67571185
5-(1-tert-butylpyrrolidin-2-yl)-1H-1,2,4-triazol-3-amine
CID 122506907

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]tetrazole?
The IUPAC name of 2-tert-butyl-5-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]tetrazole (CID 138025139) is 2-tert-butyl-5-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]tetrazole.
What is the SMILES notation for 2-tert-butyl-5-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]tetrazole?
The canonical SMILES for 2-tert-butyl-5-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]tetrazole is CC(C)(C)n1nnc(CN2CCC[C@H]2c2ncn[nH]2)n1.
What is the InChIKey of 2-tert-butyl-5-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]tetrazole?
The InChIKey is AWSRLZCGNMFFRE-VIFPVBQESA-N. The full InChI is InChI=1S/C12H20N8/c1-12(2,3)20-17-10(15-18-20)7-19-6-4-5-9(19)11-13-8-14-16-11/h8-9H,4-7H2,1-3H3,(H,13,14,16)/t9-/m0/s1.
What are the key properties of 2-tert-butyl-5-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]tetrazole?
2-tert-butyl-5-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]tetrazole has a molecular weight of 276.35 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]tetrazole is sourced from PubChem (CID 138025139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).