2-[[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-4-fluoro-1H-benzimidazole

C17H21FN6 — CID 95311602

IUPAC2-[[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-4-fluoro-1H-benzimidazole
SMILESCc1nc(C)n(C[C@@H]2CCCN2Cc2nc3c(F)cccc3[nH]2)n1
InChIInChI=1S/C17H21FN6/c1-11-19-12(2)24(22-11)9-13-5-4-8-23(13)10-16-20-15-7-3-6-14(18)17(15)21-16/h3,6-7,13H,4-5,8-10H2,1-2H3,(H,20,21)/t13-/m0/s1
InChIKeySIYZBBPIOPBNSP-ZDUSSCGKSA-N
MW328.39 g/mol
LogP2.57
Rot. Bonds4

About 2-[[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-4-fluoro-1H-benzimidazole

2-[[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-4-fluoro-1H-benzimidazole (PubChem CID 95311602) has the molecular formula C17H21FN6 and a molecular weight of 328.39 g/mol. Its IUPAC name is 2-[[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-4-fluoro-1H-benzimidazole.

Molecular Properties

Compound Name2-[[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-4-fluoro-1H-benzimidazole
PubChem CID95311602
Molecular FormulaC17H21FN6
Molecular Weight328.39 g/mol
Exact Mass328.18
IUPAC Name2-[[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-4-fluoro-1H-benzimidazole
SMILESCc1nc(C)n(C[C@@H]2CCCN2Cc2nc3c(F)cccc3[nH]2)n1
InChIInChI=1S/C17H21FN6/c1-11-19-12(2)24(22-11)9-13-5-4-8-23(13)10-16-20-15-7-3-6-14(18)17(15)21-16/h3,6-7,13H,4-5,8-10H2,1-2H3,(H,20,21)/t13-/m0/s1
InChIKeySIYZBBPIOPBNSP-ZDUSSCGKSA-N
XLogP2.57
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-4-fluoro-1H-benzimidazole?
The IUPAC name of 2-[[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-4-fluoro-1H-benzimidazole (CID 95311602) is 2-[[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-4-fluoro-1H-benzimidazole.
What is the SMILES notation for 2-[[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-4-fluoro-1H-benzimidazole?
The canonical SMILES for 2-[[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-4-fluoro-1H-benzimidazole is Cc1nc(C)n(C[C@@H]2CCCN2Cc2nc3c(F)cccc3[nH]2)n1.
What is the InChIKey of 2-[[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-4-fluoro-1H-benzimidazole?
The InChIKey is SIYZBBPIOPBNSP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21FN6/c1-11-19-12(2)24(22-11)9-13-5-4-8-23(13)10-16-20-15-7-3-6-14(18)17(15)21-16/h3,6-7,13H,4-5,8-10H2,1-2H3,(H,20,21)/t13-/m0/s1.
What are the key properties of 2-[[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-4-fluoro-1H-benzimidazole?
2-[[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-4-fluoro-1H-benzimidazole has a molecular weight of 328.39 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-4-fluoro-1H-benzimidazole is sourced from PubChem (CID 95311602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).