1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-4,5,6,7-tetrahydrobenzimidazole

C14H21N5 — CID 116626446

IUPAC1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-4,5,6,7-tetrahydrobenzimidazole
SMILESCC(C)Cn1ncnc1Cn1cnc2c1CCCC2
InChIInChI=1S/C14H21N5/c1-11(2)7-19-14(15-9-17-19)8-18-10-16-12-5-3-4-6-13(12)18/h9-11H,3-8H2,1-2H3
InChIKeyLSMNGZLLJHWNNK-UHFFFAOYSA-N
MW259.36 g/mol
LogP2.06
Rot. Bonds4

About 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-4,5,6,7-tetrahydrobenzimidazole

1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-4,5,6,7-tetrahydrobenzimidazole (PubChem CID 116626446) has the molecular formula C14H21N5 and a molecular weight of 259.36 g/mol. Its IUPAC name is 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-4,5,6,7-tetrahydrobenzimidazole.

Molecular Properties

Compound Name1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-4,5,6,7-tetrahydrobenzimidazole
PubChem CID116626446
Molecular FormulaC14H21N5
Molecular Weight259.36 g/mol
Exact Mass259.18
IUPAC Name1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-4,5,6,7-tetrahydrobenzimidazole
SMILESCC(C)Cn1ncnc1Cn1cnc2c1CCCC2
InChIInChI=1S/C14H21N5/c1-11(2)7-19-14(15-9-17-19)8-18-10-16-12-5-3-4-6-13(12)18/h9-11H,3-8H2,1-2H3
InChIKeyLSMNGZLLJHWNNK-UHFFFAOYSA-N
XLogP2.06
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.36
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]imidazole-4,5-dicarbonitrile
CID 112595676
5-bromo-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrimidin-4-one
CID 66311068
5-(2,2-dimethylpropyl)-1-(2-methylpropyl)-1,2,4-triazole
CID 58157944
1-[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrol-2-yl]propan-2-amine
CID 66404253
N-methyl-1-[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrol-2-yl]ethanamine
CID 79102342
[2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]cyclobutyl]methanamine
CID 81011154
2-[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-yl]cyclopentan-1-one
CID 79535788
6-fluoro-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]indole
CID 116619780
N,4-dimethyl-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperidin-4-amine
CID 115304991
2-methyl-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-1-ol
CID 66059154
2-(2-bromoethyl)-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperidine
CID 80671132
1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-6-oxopyridazine-3-carboxylic acid
CID 114696129

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-4,5,6,7-tetrahydrobenzimidazole?
The IUPAC name of 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-4,5,6,7-tetrahydrobenzimidazole (CID 116626446) is 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-4,5,6,7-tetrahydrobenzimidazole.
What is the SMILES notation for 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-4,5,6,7-tetrahydrobenzimidazole?
The canonical SMILES for 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-4,5,6,7-tetrahydrobenzimidazole is CC(C)Cn1ncnc1Cn1cnc2c1CCCC2.
What is the InChIKey of 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-4,5,6,7-tetrahydrobenzimidazole?
The InChIKey is LSMNGZLLJHWNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5/c1-11(2)7-19-14(15-9-17-19)8-18-10-16-12-5-3-4-6-13(12)18/h9-11H,3-8H2,1-2H3.
What are the key properties of 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-4,5,6,7-tetrahydrobenzimidazole?
1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-4,5,6,7-tetrahydrobenzimidazole has a molecular weight of 259.36 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-4,5,6,7-tetrahydrobenzimidazole is sourced from PubChem (CID 116626446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).