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

C13H19N5 — CID 113339982

IUPAC1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-4,5,6,7-tetrahydrobenzimidazole
SMILESCc1nnc(Cn2c(C)nc3c2CCCC3)n1C
InChIInChI=1S/C13H19N5/c1-9-14-11-6-4-5-7-12(11)18(9)8-13-16-15-10(2)17(13)3/h4-8H2,1-3H3
InChIKeyLIALDCISRNKSEH-UHFFFAOYSA-N
MW245.33 g/mol
LogP1.56
Rot. Bonds2

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

1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-4,5,6,7-tetrahydrobenzimidazole (PubChem CID 113339982) has the molecular formula C13H19N5 and a molecular weight of 245.33 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-4,5,6,7-tetrahydrobenzimidazole.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-4,5,6,7-tetrahydrobenzimidazole
PubChem CID113339982
Molecular FormulaC13H19N5
Molecular Weight245.33 g/mol
Exact Mass245.16
IUPAC Name1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-4,5,6,7-tetrahydrobenzimidazole
SMILESCc1nnc(Cn2c(C)nc3c2CCCC3)n1C
InChIInChI=1S/C13H19N5/c1-9-14-11-6-4-5-7-12(11)18(9)8-13-16-15-10(2)17(13)3/h4-8H2,1-3H3
InChIKeyLIALDCISRNKSEH-UHFFFAOYSA-N
XLogP1.56
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

CID 129335824
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CID 129343286
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CID 82112825
CID 82112825
CID 113545276
CID 113545276
CID 116626639
CID 116626639
CID 116626721
CID 116626721
CID 136569482
CID 136569482
CID 167924066
CID 167924066
CID 18740782
CID 18740782
CID 20586211
CID 20586211

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-4,5,6,7-tetrahydrobenzimidazole?
The IUPAC name of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-4,5,6,7-tetrahydrobenzimidazole (CID 113339982) is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-4,5,6,7-tetrahydrobenzimidazole.
What is the SMILES notation for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-4,5,6,7-tetrahydrobenzimidazole?
The canonical SMILES for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-4,5,6,7-tetrahydrobenzimidazole is Cc1nnc(Cn2c(C)nc3c2CCCC3)n1C.
What is the InChIKey of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-4,5,6,7-tetrahydrobenzimidazole?
The InChIKey is LIALDCISRNKSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5/c1-9-14-11-6-4-5-7-12(11)18(9)8-13-16-15-10(2)17(13)3/h4-8H2,1-3H3.
What are the key properties of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-4,5,6,7-tetrahydrobenzimidazole?
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-4,5,6,7-tetrahydrobenzimidazole has a molecular weight of 245.33 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-4,5,6,7-tetrahydrobenzimidazole is sourced from PubChem (CID 113339982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).