6-chloro-2-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-1-methylbenzimidazole

C16H19ClN6O — CID 167984235

IUPAC6-chloro-2-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-1-methylbenzimidazole
SMILESCO[C@@H]1C[C@@H](c2ncn[nH]2)N(Cc2nc3ccc(Cl)cc3n2C)C1
InChIInChI=1S/C16H19ClN6O/c1-22-13-5-10(17)3-4-12(13)20-15(22)8-23-7-11(24-2)6-14(23)16-18-9-19-21-16/h3-5,9,11,14H,6-8H2,1-2H3,(H,18,19,21)/t11-,14+/m1/s1
InChIKeyWSDNTXJVLITKKI-RISCZKNCSA-N
MW346.82 g/mol
LogP2.31
Rot. Bonds4

About 6-chloro-2-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-1-methylbenzimidazole

6-chloro-2-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-1-methylbenzimidazole (PubChem CID 167984235) has the molecular formula C16H19ClN6O and a molecular weight of 346.82 g/mol. Its IUPAC name is 6-chloro-2-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-1-methylbenzimidazole.

Molecular Properties

Compound Name6-chloro-2-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-1-methylbenzimidazole
PubChem CID167984235
Molecular FormulaC16H19ClN6O
Molecular Weight346.82 g/mol
Exact Mass346.13
IUPAC Name6-chloro-2-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-1-methylbenzimidazole
SMILESCO[C@@H]1C[C@@H](c2ncn[nH]2)N(Cc2nc3ccc(Cl)cc3n2C)C1
InChIInChI=1S/C16H19ClN6O/c1-22-13-5-10(17)3-4-12(13)20-15(22)8-23-7-11(24-2)6-14(23)16-18-9-19-21-16/h3-5,9,11,14H,6-8H2,1-2H3,(H,18,19,21)/t11-,14+/m1/s1
InChIKeyWSDNTXJVLITKKI-RISCZKNCSA-N
XLogP2.31
TPSA71.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.82
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-1-methylbenzimidazole
CID 128979892
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
1-tert-butyl-4-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]triazole
CID 167943367
3-[2-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethyl]quinazolin-4-one
CID 128982702
6-chloro-2-(4-methoxypyrrolidin-2-yl)-1-methylbenzimidazole
CID 115472331
5-chloro-2-[[(4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidin-1-yl]methyl]benzonitrile
CID 154765197
6-chloro-1-methyl-2-[(2-pyridin-3-ylpiperazin-1-yl)methyl]benzimidazole;hydrochloride
CID 120768325
6-chloro-2-[(2,4-dichlorophenoxy)methyl]-1-methylbenzimidazole
CID 46310358
5-[(2S,4R)-1-[(3-fluorophenyl)methylsulfonyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole
CID 128975092
(3S,4R)-1-[(6-chloro-1-methylbenzimidazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine
CID 120770495

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-1-methylbenzimidazole?
The IUPAC name of 6-chloro-2-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-1-methylbenzimidazole (CID 167984235) is 6-chloro-2-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-1-methylbenzimidazole.
What is the SMILES notation for 6-chloro-2-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-1-methylbenzimidazole?
The canonical SMILES for 6-chloro-2-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-1-methylbenzimidazole is CO[C@@H]1C[C@@H](c2ncn[nH]2)N(Cc2nc3ccc(Cl)cc3n2C)C1.
What is the InChIKey of 6-chloro-2-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-1-methylbenzimidazole?
The InChIKey is WSDNTXJVLITKKI-RISCZKNCSA-N. The full InChI is InChI=1S/C16H19ClN6O/c1-22-13-5-10(17)3-4-12(13)20-15(22)8-23-7-11(24-2)6-14(23)16-18-9-19-21-16/h3-5,9,11,14H,6-8H2,1-2H3,(H,18,19,21)/t11-,14+/m1/s1.
What are the key properties of 6-chloro-2-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-1-methylbenzimidazole?
6-chloro-2-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-1-methylbenzimidazole has a molecular weight of 346.82 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-1-methylbenzimidazole is sourced from PubChem (CID 167984235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).