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

C9H14N8 — CID 146139061

IUPAC2-methyl-5-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]tetrazole
SMILESCn1nnc(CN2CCC[C@H]2c2ncn[nH]2)n1
InChIInChI=1S/C9H14N8/c1-16-14-8(12-15-16)5-17-4-2-3-7(17)9-10-6-11-13-9/h6-7H,2-5H2,1H3,(H,10,11,13)/t7-/m0/s1
InChIKeyGTIQKVJBJPOVNI-ZETCQYMHSA-N
MW234.27 g/mol
LogP-0.33
Rot. Bonds3

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

2-methyl-5-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]tetrazole (PubChem CID 146139061) has the molecular formula C9H14N8 and a molecular weight of 234.27 g/mol. Its IUPAC name is 2-methyl-5-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]tetrazole.

Molecular Properties

Compound Name2-methyl-5-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]tetrazole
PubChem CID146139061
Molecular FormulaC9H14N8
Molecular Weight234.27 g/mol
Exact Mass234.13
IUPAC Name2-methyl-5-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]tetrazole
SMILESCn1nnc(CN2CCC[C@H]2c2ncn[nH]2)n1
InChIInChI=1S/C9H14N8/c1-16-14-8(12-15-16)5-17-4-2-3-7(17)9-10-6-11-13-9/h6-7H,2-5H2,1H3,(H,10,11,13)/t7-/m0/s1
InChIKeyGTIQKVJBJPOVNI-ZETCQYMHSA-N
XLogP-0.33
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(pyrrolidin-2-yl)-4H-1,2,4-triazole dihydrochloride
CID 121553600
5-[(2S)-pyrrolidin-2-yl]-1H-1,2,4-triazole dihydrochloride
CID 134690993
5-[4-(1H-1,2,4-triazol-5-yl)butyl]-1H-1,2,4-triazole
CID 91481225
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
2-tert-butyl-5-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]tetrazole
CID 138025139
(2S)-2-(1H-1,2,4-triazol-5-yl)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]piperidine
CID 129401283
(2R)-2-(1H-1,2,4-triazol-5-yl)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]piperidine
CID 129401284
5-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)tetrazole
CID 138025137
5-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1H-1,2,4-triazole
CID 154765086

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]tetrazole?
The IUPAC name of 2-methyl-5-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]tetrazole (CID 146139061) is 2-methyl-5-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]tetrazole.
What is the SMILES notation for 2-methyl-5-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]tetrazole?
The canonical SMILES for 2-methyl-5-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]tetrazole is Cn1nnc(CN2CCC[C@H]2c2ncn[nH]2)n1.
What is the InChIKey of 2-methyl-5-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]tetrazole?
The InChIKey is GTIQKVJBJPOVNI-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H14N8/c1-16-14-8(12-15-16)5-17-4-2-3-7(17)9-10-6-11-13-9/h6-7H,2-5H2,1H3,(H,10,11,13)/t7-/m0/s1.
What are the key properties of 2-methyl-5-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]tetrazole?
2-methyl-5-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]tetrazole has a molecular weight of 234.27 g/mol, XLogP of -0.33, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]tetrazole is sourced from PubChem (CID 146139061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).