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

C21H30N6 — CID 128981084

IUPAC2-[1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-1-methyl-4,5,6,7-tetrahydrobenzimidazole
SMILESCn1c(C2CCCN2Cc2nnc(C3CC3)n2C2CC2)nc2c1CCCC2
InChIInChI=1S/C21H30N6/c1-25-17-6-3-2-5-16(17)22-21(25)18-7-4-12-26(18)13-19-23-24-20(14-8-9-14)27(19)15-10-11-15/h14-15,18H,2-13H2,1H3
InChIKeyVLUKKOZFSKOYCY-UHFFFAOYSA-N
MW366.51 g/mol
LogP3.44
Rot. Bonds5

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

2-[1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-1-methyl-4,5,6,7-tetrahydrobenzimidazole (PubChem CID 128981084) has the molecular formula C21H30N6 and a molecular weight of 366.51 g/mol. Its IUPAC name is 2-[1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-1-methyl-4,5,6,7-tetrahydrobenzimidazole.

Molecular Properties

Compound Name2-[1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-1-methyl-4,5,6,7-tetrahydrobenzimidazole
PubChem CID128981084
Molecular FormulaC21H30N6
Molecular Weight366.51 g/mol
Exact Mass366.25
IUPAC Name2-[1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-1-methyl-4,5,6,7-tetrahydrobenzimidazole
SMILESCn1c(C2CCCN2Cc2nnc(C3CC3)n2C2CC2)nc2c1CCCC2
InChIInChI=1S/C21H30N6/c1-25-17-6-3-2-5-16(17)22-21(25)18-7-4-12-26(18)13-19-23-24-20(14-8-9-14)27(19)15-10-11-15/h14-15,18H,2-13H2,1H3
InChIKeyVLUKKOZFSKOYCY-UHFFFAOYSA-N
XLogP3.44
TPSA51.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-methyl-2-[1-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-4,5,6,7-tetrahydrobenzimidazole
CID 127975036
3,4-dicyclopropyl-5-[[(2S)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]methyl]-1,2,4-triazole
CID 97350142
1-methyl-2-[1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-4,5,6,7-tetrahydrobenzimidazole
CID 128978946
2-[[2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]methyl]-1,3-thiazole
CID 128978977
1-methyl-2-[1-[(1-methylpyrrol-3-yl)methyl]pyrrolidin-2-yl]-4,5,6,7-tetrahydrobenzimidazole
CID 128978934
3-cyclopentyl-5-[[2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 128981085
3-[[(2R)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]methyl]-5-(oxan-4-yl)-1,2,4-oxadiazole
CID 129477624
2-[(2S)-1-(furan-2-ylmethyl)pyrrolidin-2-yl]-1-methyl-4,5,6,7-tetrahydrobenzimidazole
CID 129475019
3-[[2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 154737174
1-methyl-2-[1-[(5-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl]-4,5,6,7-tetrahydrobenzimidazole
CID 128973852
2-methyl-5-[[(2R)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]methyl]-1,3-thiazole
CID 129475472
5-[[2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]methyl]thiophene-2-carbonitrile
CID 128979025

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-1-methyl-4,5,6,7-tetrahydrobenzimidazole?
The IUPAC name of 2-[1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-1-methyl-4,5,6,7-tetrahydrobenzimidazole (CID 128981084) is 2-[1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-1-methyl-4,5,6,7-tetrahydrobenzimidazole.
What is the SMILES notation for 2-[1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-1-methyl-4,5,6,7-tetrahydrobenzimidazole?
The canonical SMILES for 2-[1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-1-methyl-4,5,6,7-tetrahydrobenzimidazole is Cn1c(C2CCCN2Cc2nnc(C3CC3)n2C2CC2)nc2c1CCCC2.
What is the InChIKey of 2-[1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-1-methyl-4,5,6,7-tetrahydrobenzimidazole?
The InChIKey is VLUKKOZFSKOYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6/c1-25-17-6-3-2-5-16(17)22-21(25)18-7-4-12-26(18)13-19-23-24-20(14-8-9-14)27(19)15-10-11-15/h14-15,18H,2-13H2,1H3.
What are the key properties of 2-[1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-1-methyl-4,5,6,7-tetrahydrobenzimidazole?
2-[1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-1-methyl-4,5,6,7-tetrahydrobenzimidazole has a molecular weight of 366.51 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-1-methyl-4,5,6,7-tetrahydrobenzimidazole is sourced from PubChem (CID 128981084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).