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

C19H28N6 — CID 129342635

IUPAC2-[(2S)-1-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-1-methyl-4,5,6,7-tetrahydrobenzimidazole
SMILESCc1nnc(CN2CCC[C@H]2c2nc3c(n2C)CCCC3)n1C1CC1
InChIInChI=1S/C19H28N6/c1-13-21-22-18(25(13)14-9-10-14)12-24-11-5-8-17(24)19-20-15-6-3-4-7-16(15)23(19)2/h14,17H,3-12H2,1-2H3/t17-/m0/s1
InChIKeyUPWRMAJSPUBGPZ-KRWDZBQOSA-N
MW340.48 g/mol
LogP2.87
Rot. Bonds4

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

2-[(2S)-1-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-1-methyl-4,5,6,7-tetrahydrobenzimidazole (PubChem CID 129342635) has the molecular formula C19H28N6 and a molecular weight of 340.48 g/mol. Its IUPAC name is 2-[(2S)-1-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-1-methyl-4,5,6,7-tetrahydrobenzimidazole.

Molecular Properties

Compound Name2-[(2S)-1-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-1-methyl-4,5,6,7-tetrahydrobenzimidazole
PubChem CID129342635
Molecular FormulaC19H28N6
Molecular Weight340.48 g/mol
Exact Mass340.24
IUPAC Name2-[(2S)-1-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-1-methyl-4,5,6,7-tetrahydrobenzimidazole
SMILESCc1nnc(CN2CCC[C@H]2c2nc3c(n2C)CCCC3)n1C1CC1
InChIInChI=1S/C19H28N6/c1-13-21-22-18(25(13)14-9-10-14)12-24-11-5-8-17(24)19-20-15-6-3-4-7-16(15)23(19)2/h14,17H,3-12H2,1-2H3/t17-/m0/s1
InChIKeyUPWRMAJSPUBGPZ-KRWDZBQOSA-N
XLogP2.87
TPSA51.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.48
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-1-methyl-4,5,6,7-tetrahydrobenzimidazole?
The IUPAC name of 2-[(2S)-1-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-1-methyl-4,5,6,7-tetrahydrobenzimidazole (CID 129342635) is 2-[(2S)-1-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-1-methyl-4,5,6,7-tetrahydrobenzimidazole.
What is the SMILES notation for 2-[(2S)-1-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-1-methyl-4,5,6,7-tetrahydrobenzimidazole?
The canonical SMILES for 2-[(2S)-1-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-1-methyl-4,5,6,7-tetrahydrobenzimidazole is Cc1nnc(CN2CCC[C@H]2c2nc3c(n2C)CCCC3)n1C1CC1.
What is the InChIKey of 2-[(2S)-1-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-1-methyl-4,5,6,7-tetrahydrobenzimidazole?
The InChIKey is UPWRMAJSPUBGPZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H28N6/c1-13-21-22-18(25(13)14-9-10-14)12-24-11-5-8-17(24)19-20-15-6-3-4-7-16(15)23(19)2/h14,17H,3-12H2,1-2H3/t17-/m0/s1.
What are the key properties of 2-[(2S)-1-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-1-methyl-4,5,6,7-tetrahydrobenzimidazole?
2-[(2S)-1-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-1-methyl-4,5,6,7-tetrahydrobenzimidazole has a molecular weight of 340.48 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-1-methyl-4,5,6,7-tetrahydrobenzimidazole is sourced from PubChem (CID 129342635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).