2-[1-[(1-phenyltriazol-4-yl)methyl]piperidin-2-yl]-1H-benzimidazole

C21H22N6 — CID 56897456

IUPAC2-[1-[(1-phenyltriazol-4-yl)methyl]piperidin-2-yl]-1H-benzimidazole
SMILESc1ccc(-n2cc(CN3CCCCC3c3nc4ccccc4[nH]3)nn2)cc1
InChIInChI=1S/C21H22N6/c1-2-8-17(9-3-1)27-15-16(24-25-27)14-26-13-7-6-12-20(26)21-22-18-10-4-5-11-19(18)23-21/h1-5,8-11,15,20H,6-7,12-14H2,(H,22,23)
InChIKeyXJGRRVJTOFOAIR-UHFFFAOYSA-N
MW358.45 g/mol
LogP3.87
Rot. Bonds4

About 2-[1-[(1-phenyltriazol-4-yl)methyl]piperidin-2-yl]-1H-benzimidazole

2-[1-[(1-phenyltriazol-4-yl)methyl]piperidin-2-yl]-1H-benzimidazole (PubChem CID 56897456) has the molecular formula C21H22N6 and a molecular weight of 358.45 g/mol. Its IUPAC name is 2-[1-[(1-phenyltriazol-4-yl)methyl]piperidin-2-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[1-[(1-phenyltriazol-4-yl)methyl]piperidin-2-yl]-1H-benzimidazole
PubChem CID56897456
Molecular FormulaC21H22N6
Molecular Weight358.45 g/mol
Exact Mass358.19
IUPAC Name2-[1-[(1-phenyltriazol-4-yl)methyl]piperidin-2-yl]-1H-benzimidazole
SMILESc1ccc(-n2cc(CN3CCCCC3c3nc4ccccc4[nH]3)nn2)cc1
InChIInChI=1S/C21H22N6/c1-2-8-17(9-3-1)27-15-16(24-25-27)14-26-13-7-6-12-20(26)21-22-18-10-4-5-11-19(18)23-21/h1-5,8-11,15,20H,6-7,12-14H2,(H,22,23)
InChIKeyXJGRRVJTOFOAIR-UHFFFAOYSA-N
XLogP3.87
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(2S)-2-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-1,3-thiazole
CID 99958850
4-[[2-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-1,3-thiazole
CID 77097504
2-[1-[(1-phenyltriazol-4-yl)methyl]piperidin-2-yl]pyridine
CID 56918216
2-[1-[(3-methylimidazol-4-yl)methyl]piperidin-2-yl]-1H-benzimidazole
CID 77079706
(E)-3-[4-[[2-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid
CID 110166541
2-[[(2S)-2-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-1H-quinolin-4-one
CID 97138643
7-[[(2S)-2-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 125165240
5-[[(2R)-2-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-3-(2-methoxyethyl)-1,2,4-oxadiazole
CID 124753344
2-[(2S)-1-[3-(2-methylimidazol-1-yl)propyl]piperidin-2-yl]-1H-benzimidazole
CID 124757526
[5-[[2-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-2-ethoxyphenyl]methanol
CID 74233620
2-[(2-phenylpyrrolidin-1-yl)methyl]-1H-benzimidazole
CID 175651550
1-phenyl-4-[[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]triazole
CID 95609459

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1-phenyltriazol-4-yl)methyl]piperidin-2-yl]-1H-benzimidazole?
The IUPAC name of 2-[1-[(1-phenyltriazol-4-yl)methyl]piperidin-2-yl]-1H-benzimidazole (CID 56897456) is 2-[1-[(1-phenyltriazol-4-yl)methyl]piperidin-2-yl]-1H-benzimidazole.
What is the SMILES notation for 2-[1-[(1-phenyltriazol-4-yl)methyl]piperidin-2-yl]-1H-benzimidazole?
The canonical SMILES for 2-[1-[(1-phenyltriazol-4-yl)methyl]piperidin-2-yl]-1H-benzimidazole is c1ccc(-n2cc(CN3CCCCC3c3nc4ccccc4[nH]3)nn2)cc1.
What is the InChIKey of 2-[1-[(1-phenyltriazol-4-yl)methyl]piperidin-2-yl]-1H-benzimidazole?
The InChIKey is XJGRRVJTOFOAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6/c1-2-8-17(9-3-1)27-15-16(24-25-27)14-26-13-7-6-12-20(26)21-22-18-10-4-5-11-19(18)23-21/h1-5,8-11,15,20H,6-7,12-14H2,(H,22,23).
What are the key properties of 2-[1-[(1-phenyltriazol-4-yl)methyl]piperidin-2-yl]-1H-benzimidazole?
2-[1-[(1-phenyltriazol-4-yl)methyl]piperidin-2-yl]-1H-benzimidazole has a molecular weight of 358.45 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1-phenyltriazol-4-yl)methyl]piperidin-2-yl]-1H-benzimidazole is sourced from PubChem (CID 56897456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).