1-benzyl-5-chloro-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole

C24H25ClN6S — CID 36584808

IUPAC1-benzyl-5-chloro-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole
SMILESClc1ccc2c(c1)nc(CSc1nnc(N3CCCC3)n1C1CC1)n2Cc1ccccc1
InChIInChI=1S/C24H25ClN6S/c25-18-8-11-21-20(14-18)26-22(30(21)15-17-6-2-1-3-7-17)16-32-24-28-27-23(29-12-4-5-13-29)31(24)19-9-10-19/h1-3,6-8,11,14,19H,4-5,9-10,12-13,15-16H2
InChIKeyHWNTYXIAJFZHKP-UHFFFAOYSA-N
MW465.03 g/mol
LogP5.56
Rot. Bonds7

About 1-benzyl-5-chloro-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole

1-benzyl-5-chloro-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole (PubChem CID 36584808) has the molecular formula C24H25ClN6S and a molecular weight of 465.03 g/mol. Its IUPAC name is 1-benzyl-5-chloro-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole.

Molecular Properties

Compound Name1-benzyl-5-chloro-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole
PubChem CID36584808
Molecular FormulaC24H25ClN6S
Molecular Weight465.03 g/mol
Exact Mass464.15
IUPAC Name1-benzyl-5-chloro-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole
SMILESClc1ccc2c(c1)nc(CSc1nnc(N3CCCC3)n1C1CC1)n2Cc1ccccc1
InChIInChI=1S/C24H25ClN6S/c25-18-8-11-21-20(14-18)26-22(30(21)15-17-6-2-1-3-7-17)16-32-24-28-27-23(29-12-4-5-13-29)31(24)19-9-10-19/h1-3,6-8,11,14,19H,4-5,9-10,12-13,15-16H2
InChIKeyHWNTYXIAJFZHKP-UHFFFAOYSA-N
XLogP5.56
TPSA51.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.03
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-chloro-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole?
The IUPAC name of 1-benzyl-5-chloro-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole (CID 36584808) is 1-benzyl-5-chloro-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole.
What is the SMILES notation for 1-benzyl-5-chloro-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole?
The canonical SMILES for 1-benzyl-5-chloro-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole is Clc1ccc2c(c1)nc(CSc1nnc(N3CCCC3)n1C1CC1)n2Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-chloro-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole?
The InChIKey is HWNTYXIAJFZHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN6S/c25-18-8-11-21-20(14-18)26-22(30(21)15-17-6-2-1-3-7-17)16-32-24-28-27-23(29-12-4-5-13-29)31(24)19-9-10-19/h1-3,6-8,11,14,19H,4-5,9-10,12-13,15-16H2.
What are the key properties of 1-benzyl-5-chloro-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole?
1-benzyl-5-chloro-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole has a molecular weight of 465.03 g/mol, XLogP of 5.56, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-chloro-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole is sourced from PubChem (CID 36584808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).