5-chloro-2-[[4-(piperidin-2-ylmethyl)triazol-1-yl]methyl]-1-propan-2-ylbenzimidazole

C19H25ClN6 — CID 167757109

IUPAC5-chloro-2-[[4-(piperidin-2-ylmethyl)triazol-1-yl]methyl]-1-propan-2-ylbenzimidazole
SMILESCC(C)n1c(Cn2cc(CC3CCCCN3)nn2)nc2cc(Cl)ccc21
InChIInChI=1S/C19H25ClN6/c1-13(2)26-18-7-6-14(20)9-17(18)22-19(26)12-25-11-16(23-24-25)10-15-5-3-4-8-21-15/h6-7,9,11,13,15,21H,3-5,8,10,12H2,1-2H3
InChIKeyBEFLDTIOUHDEMM-UHFFFAOYSA-N
MW372.90 g/mol
LogP3.60
Rot. Bonds5

About 5-chloro-2-[[4-(piperidin-2-ylmethyl)triazol-1-yl]methyl]-1-propan-2-ylbenzimidazole

5-chloro-2-[[4-(piperidin-2-ylmethyl)triazol-1-yl]methyl]-1-propan-2-ylbenzimidazole (PubChem CID 167757109) has the molecular formula C19H25ClN6 and a molecular weight of 372.90 g/mol. Its IUPAC name is 5-chloro-2-[[4-(piperidin-2-ylmethyl)triazol-1-yl]methyl]-1-propan-2-ylbenzimidazole.

Molecular Properties

Compound Name5-chloro-2-[[4-(piperidin-2-ylmethyl)triazol-1-yl]methyl]-1-propan-2-ylbenzimidazole
PubChem CID167757109
Molecular FormulaC19H25ClN6
Molecular Weight372.90 g/mol
Exact Mass372.18
IUPAC Name5-chloro-2-[[4-(piperidin-2-ylmethyl)triazol-1-yl]methyl]-1-propan-2-ylbenzimidazole
SMILESCC(C)n1c(Cn2cc(CC3CCCCN3)nn2)nc2cc(Cl)ccc21
InChIInChI=1S/C19H25ClN6/c1-13(2)26-18-7-6-14(20)9-17(18)22-19(26)12-25-11-16(23-24-25)10-15-5-3-4-8-21-15/h6-7,9,11,13,15,21H,3-5,8,10,12H2,1-2H3
InChIKeyBEFLDTIOUHDEMM-UHFFFAOYSA-N
XLogP3.60
TPSA60.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.90
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[4-(piperidin-2-ylmethyl)triazol-1-yl]methyl]-1-propan-2-ylbenzimidazole?
The IUPAC name of 5-chloro-2-[[4-(piperidin-2-ylmethyl)triazol-1-yl]methyl]-1-propan-2-ylbenzimidazole (CID 167757109) is 5-chloro-2-[[4-(piperidin-2-ylmethyl)triazol-1-yl]methyl]-1-propan-2-ylbenzimidazole.
What is the SMILES notation for 5-chloro-2-[[4-(piperidin-2-ylmethyl)triazol-1-yl]methyl]-1-propan-2-ylbenzimidazole?
The canonical SMILES for 5-chloro-2-[[4-(piperidin-2-ylmethyl)triazol-1-yl]methyl]-1-propan-2-ylbenzimidazole is CC(C)n1c(Cn2cc(CC3CCCCN3)nn2)nc2cc(Cl)ccc21.
What is the InChIKey of 5-chloro-2-[[4-(piperidin-2-ylmethyl)triazol-1-yl]methyl]-1-propan-2-ylbenzimidazole?
The InChIKey is BEFLDTIOUHDEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN6/c1-13(2)26-18-7-6-14(20)9-17(18)22-19(26)12-25-11-16(23-24-25)10-15-5-3-4-8-21-15/h6-7,9,11,13,15,21H,3-5,8,10,12H2,1-2H3.
What are the key properties of 5-chloro-2-[[4-(piperidin-2-ylmethyl)triazol-1-yl]methyl]-1-propan-2-ylbenzimidazole?
5-chloro-2-[[4-(piperidin-2-ylmethyl)triazol-1-yl]methyl]-1-propan-2-ylbenzimidazole has a molecular weight of 372.90 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[4-(piperidin-2-ylmethyl)triazol-1-yl]methyl]-1-propan-2-ylbenzimidazole is sourced from PubChem (CID 167757109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).