2-[(1S)-2-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-6-methyl-2-pyridinyl]cyclopropyl]-1-methylbenzimidazole

C21H22N6 — CID 90381651

IUPAC2-[(1S)-2-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-6-methyl-2-pyridinyl]cyclopropyl]-1-methylbenzimidazole
SMILESCc1cc(-n2nc(C)nc2C)cc(C2C[C@@H]2c2nc3ccccc3n2C)n1
InChIInChI=1S/C21H22N6/c1-12-9-15(27-14(3)23-13(2)25-27)10-19(22-12)16-11-17(16)21-24-18-7-5-6-8-20(18)26(21)4/h5-10,16-17H,11H2,1-4H3/t16?,17-/m0/s1
InChIKeyHUKPSPZFABGDQX-DJNXLDHESA-N
MW358.45 g/mol
LogP3.75
Rot. Bonds3

About 2-[(1S)-2-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-6-methyl-2-pyridinyl]cyclopropyl]-1-methylbenzimidazole

2-[(1S)-2-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-6-methyl-2-pyridinyl]cyclopropyl]-1-methylbenzimidazole (PubChem CID 90381651) has the molecular formula C21H22N6 and a molecular weight of 358.45 g/mol. Its IUPAC name is 2-[(1S)-2-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-6-methyl-2-pyridinyl]cyclopropyl]-1-methylbenzimidazole.

Molecular Properties

Compound Name2-[(1S)-2-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-6-methyl-2-pyridinyl]cyclopropyl]-1-methylbenzimidazole
PubChem CID90381651
Molecular FormulaC21H22N6
Molecular Weight358.45 g/mol
Exact Mass358.19
IUPAC Name2-[(1S)-2-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-6-methyl-2-pyridinyl]cyclopropyl]-1-methylbenzimidazole
SMILESCc1cc(-n2nc(C)nc2C)cc(C2C[C@@H]2c2nc3ccccc3n2C)n1
InChIInChI=1S/C21H22N6/c1-12-9-15(27-14(3)23-13(2)25-27)10-19(22-12)16-11-17(16)21-24-18-7-5-6-8-20(18)26(21)4/h5-10,16-17H,11H2,1-4H3/t16?,17-/m0/s1
InChIKeyHUKPSPZFABGDQX-DJNXLDHESA-N
XLogP3.75
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-6-methyl-2-pyridinyl]cyclopropyl]-1-methylbenzimidazole?
The IUPAC name of 2-[(1S)-2-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-6-methyl-2-pyridinyl]cyclopropyl]-1-methylbenzimidazole (CID 90381651) is 2-[(1S)-2-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-6-methyl-2-pyridinyl]cyclopropyl]-1-methylbenzimidazole.
What is the SMILES notation for 2-[(1S)-2-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-6-methyl-2-pyridinyl]cyclopropyl]-1-methylbenzimidazole?
The canonical SMILES for 2-[(1S)-2-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-6-methyl-2-pyridinyl]cyclopropyl]-1-methylbenzimidazole is Cc1cc(-n2nc(C)nc2C)cc(C2C[C@@H]2c2nc3ccccc3n2C)n1.
What is the InChIKey of 2-[(1S)-2-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-6-methyl-2-pyridinyl]cyclopropyl]-1-methylbenzimidazole?
The InChIKey is HUKPSPZFABGDQX-DJNXLDHESA-N. The full InChI is InChI=1S/C21H22N6/c1-12-9-15(27-14(3)23-13(2)25-27)10-19(22-12)16-11-17(16)21-24-18-7-5-6-8-20(18)26(21)4/h5-10,16-17H,11H2,1-4H3/t16?,17-/m0/s1.
What are the key properties of 2-[(1S)-2-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-6-methyl-2-pyridinyl]cyclopropyl]-1-methylbenzimidazole?
2-[(1S)-2-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-6-methyl-2-pyridinyl]cyclopropyl]-1-methylbenzimidazole has a molecular weight of 358.45 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-6-methyl-2-pyridinyl]cyclopropyl]-1-methylbenzimidazole is sourced from PubChem (CID 90381651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).