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

C14H23N7O — CID 167943367

IUPAC1-tert-butyl-4-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]triazole
SMILESCO[C@@H]1C[C@@H](c2ncn[nH]2)N(Cc2cn(C(C)(C)C)nn2)C1
InChIInChI=1S/C14H23N7O/c1-14(2,3)21-7-10(17-19-21)6-20-8-11(22-4)5-12(20)13-15-9-16-18-13/h7,9,11-12H,5-6,8H2,1-4H3,(H,15,16,18)/t11-,12+/m1/s1
InChIKeyKHSMNMMQASHLGP-NEPJUHHUSA-N
MW305.39 g/mol
LogP1.11
Rot. Bonds4

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

1-tert-butyl-4-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]triazole (PubChem CID 167943367) has the molecular formula C14H23N7O and a molecular weight of 305.39 g/mol. Its IUPAC name is 1-tert-butyl-4-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]triazole.

Molecular Properties

Compound Name1-tert-butyl-4-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]triazole
PubChem CID167943367
Molecular FormulaC14H23N7O
Molecular Weight305.39 g/mol
Exact Mass305.20
IUPAC Name1-tert-butyl-4-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]triazole
SMILESCO[C@@H]1C[C@@H](c2ncn[nH]2)N(Cc2cn(C(C)(C)C)nn2)C1
InChIInChI=1S/C14H23N7O/c1-14(2,3)21-7-10(17-19-21)6-20-8-11(22-4)5-12(20)13-15-9-16-18-13/h7,9,11-12H,5-6,8H2,1-4H3,(H,15,16,18)/t11-,12+/m1/s1
InChIKeyKHSMNMMQASHLGP-NEPJUHHUSA-N
XLogP1.11
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.39
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-tert-butyl-4-[[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]triazole
CID 128980052
5-[(2S,4R)-1-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole
CID 128979797
5-[(2S,4R)-4-methoxy-1-(naphthalen-1-ylmethyl)pyrrolidin-2-yl]-1H-1,2,4-triazole
CID 128979976
3-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-5-methyl-4-propyl-1,2,4-triazole
CID 128982685
4-fluoro-2-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]benzonitrile
CID 128982786
5-[(2S,4R)-4-methoxy-1-[2-(4-methylphenyl)ethyl]pyrrolidin-2-yl]-1H-1,2,4-triazole
CID 128982701
5-[(2S,4R)-1-[(4-imidazol-1-ylphenyl)methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole
CID 128979829
5-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-1-methylbenzimidazole
CID 128979892
6-chloro-2-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-1-methylbenzimidazole
CID 167984235
1-[4-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-2-methylphenyl]-1,2,4-triazole
CID 128979667
3-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-6-(trifluoromethyl)pyridazine
CID 128975749
3-[[4-[[(2S,4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidin-1-yl]methyl]triazol-1-yl]methyl]pyridine
CID 167827199

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]triazole?
The IUPAC name of 1-tert-butyl-4-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]triazole (CID 167943367) is 1-tert-butyl-4-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]triazole.
What is the SMILES notation for 1-tert-butyl-4-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]triazole?
The canonical SMILES for 1-tert-butyl-4-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]triazole is CO[C@@H]1C[C@@H](c2ncn[nH]2)N(Cc2cn(C(C)(C)C)nn2)C1.
What is the InChIKey of 1-tert-butyl-4-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]triazole?
The InChIKey is KHSMNMMQASHLGP-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H23N7O/c1-14(2,3)21-7-10(17-19-21)6-20-8-11(22-4)5-12(20)13-15-9-16-18-13/h7,9,11-12H,5-6,8H2,1-4H3,(H,15,16,18)/t11-,12+/m1/s1.
What are the key properties of 1-tert-butyl-4-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]triazole?
1-tert-butyl-4-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]triazole has a molecular weight of 305.39 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]triazole is sourced from PubChem (CID 167943367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).