5-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-1-methyl-1,2,4-triazole-3-carboxylic acid

C17H20N6O2 — CID 146041840

IUPAC5-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-1-methyl-1,2,4-triazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)nc1N1CCCC(Cc2nc3ccccc3[nH]2)C1
InChIInChI=1S/C17H20N6O2/c1-22-17(20-15(21-22)16(24)25)23-8-4-5-11(10-23)9-14-18-12-6-2-3-7-13(12)19-14/h2-3,6-7,11H,4-5,8-10H2,1H3,(H,18,19)(H,24,25)
InChIKeyNDGYWVXNQFWDQV-UHFFFAOYSA-N
MW340.39 g/mol
LogP1.85
Rot. Bonds4

About 5-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-1-methyl-1,2,4-triazole-3-carboxylic acid

5-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-1-methyl-1,2,4-triazole-3-carboxylic acid (PubChem CID 146041840) has the molecular formula C17H20N6O2 and a molecular weight of 340.39 g/mol. Its IUPAC name is 5-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-1-methyl-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-1-methyl-1,2,4-triazole-3-carboxylic acid
PubChem CID146041840
Molecular FormulaC17H20N6O2
Molecular Weight340.39 g/mol
Exact Mass340.16
IUPAC Name5-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-1-methyl-1,2,4-triazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)nc1N1CCCC(Cc2nc3ccccc3[nH]2)C1
InChIInChI=1S/C17H20N6O2/c1-22-17(20-15(21-22)16(24)25)23-8-4-5-11(10-23)9-14-18-12-6-2-3-7-13(12)19-14/h2-3,6-7,11H,4-5,8-10H2,1H3,(H,18,19)(H,24,25)
InChIKeyNDGYWVXNQFWDQV-UHFFFAOYSA-N
XLogP1.85
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-1-methyl-1,2,4-triazole-3-carboxylic acid with MolForge

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Related Compounds

2-[[1-(6-methylpyridazin-3-yl)piperidin-3-yl]methyl]-1H-benzimidazole
CID 72917014
2-[[(3S)-1-(6-methylpyridazin-3-yl)piperidin-3-yl]methyl]-1H-benzimidazole
CID 97453733
1-[2-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-4-methylpyrimidin-5-yl]ethanone
CID 72870241
4-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-1,3-dimethylpyrazolo[5,4-d]pyrimidine
CID 95880816
[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone
CID 95219183
2-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]methyl]-1H-benzimidazole
CID 46981222
[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone
CID 95227399
1-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one
CID 97123728
4-(1H-benzimidazol-2-ylmethyl)piperidine-1-carboxylic acid
CID 67434741
2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-methylpiperidin-4-yl]acetic acid;hydrochloride
CID 172884192
4-(1H-benzimidazol-2-ylmethyl)cyclohexane-1-carboxylic acid
CID 18378994
[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(oxan-4-yl)methanone
CID 96580580

Frequently Asked Questions

What is the IUPAC name of 5-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-1-methyl-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 5-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-1-methyl-1,2,4-triazole-3-carboxylic acid (CID 146041840) is 5-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-1-methyl-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 5-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-1-methyl-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 5-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-1-methyl-1,2,4-triazole-3-carboxylic acid is Cn1nc(C(=O)O)nc1N1CCCC(Cc2nc3ccccc3[nH]2)C1.
What is the InChIKey of 5-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-1-methyl-1,2,4-triazole-3-carboxylic acid?
The InChIKey is NDGYWVXNQFWDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2/c1-22-17(20-15(21-22)16(24)25)23-8-4-5-11(10-23)9-14-18-12-6-2-3-7-13(12)19-14/h2-3,6-7,11H,4-5,8-10H2,1H3,(H,18,19)(H,24,25).
What are the key properties of 5-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-1-methyl-1,2,4-triazole-3-carboxylic acid?
5-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-1-methyl-1,2,4-triazole-3-carboxylic acid has a molecular weight of 340.39 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-1-methyl-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 146041840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).