N-(1-ethyl-1,2,4-triazol-3-yl)-2-[hydroxy(diphenyl)methyl]-3-(2-hydroxyethyl)benzimidazole-5-carboxamide

C27H26N6O3 — CID 118515887

IUPACN-(1-ethyl-1,2,4-triazol-3-yl)-2-[hydroxy(diphenyl)methyl]-3-(2-hydroxyethyl)benzimidazole-5-carboxamide
SMILESCCn1cnc(NC(=O)c2ccc3nc(C(O)(c4ccccc4)c4ccccc4)n(CCO)c3c2)n1
InChIInChI=1S/C27H26N6O3/c1-2-32-18-28-26(31-32)30-24(35)19-13-14-22-23(17-19)33(15-16-34)25(29-22)27(36,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-14,17-18,34,36H,2,15-16H2,1H3,(H,30,31,35)
InChIKeyXBLPLOINCHYYRE-UHFFFAOYSA-N
MW482.54 g/mol
LogP3.18
Rot. Bonds8

About N-(1-ethyl-1,2,4-triazol-3-yl)-2-[hydroxy(diphenyl)methyl]-3-(2-hydroxyethyl)benzimidazole-5-carboxamide

N-(1-ethyl-1,2,4-triazol-3-yl)-2-[hydroxy(diphenyl)methyl]-3-(2-hydroxyethyl)benzimidazole-5-carboxamide (PubChem CID 118515887) has the molecular formula C27H26N6O3 and a molecular weight of 482.54 g/mol. Its IUPAC name is N-(1-ethyl-1,2,4-triazol-3-yl)-2-[hydroxy(diphenyl)methyl]-3-(2-hydroxyethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(1-ethyl-1,2,4-triazol-3-yl)-2-[hydroxy(diphenyl)methyl]-3-(2-hydroxyethyl)benzimidazole-5-carboxamide
PubChem CID118515887
Molecular FormulaC27H26N6O3
Molecular Weight482.54 g/mol
Exact Mass482.21
IUPAC NameN-(1-ethyl-1,2,4-triazol-3-yl)-2-[hydroxy(diphenyl)methyl]-3-(2-hydroxyethyl)benzimidazole-5-carboxamide
SMILESCCn1cnc(NC(=O)c2ccc3nc(C(O)(c4ccccc4)c4ccccc4)n(CCO)c3c2)n1
InChIInChI=1S/C27H26N6O3/c1-2-32-18-28-26(31-32)30-24(35)19-13-14-22-23(17-19)33(15-16-34)25(29-22)27(36,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-14,17-18,34,36H,2,15-16H2,1H3,(H,30,31,35)
InChIKeyXBLPLOINCHYYRE-UHFFFAOYSA-N
XLogP3.18
TPSA118.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

CID 15654718
CID 15654718
CID 138976714
CID 138976714
CID 15654717
CID 15654717
CID 71623945
CID 71623945
CID 127034876
CID 127034876
CID 127034903
CID 127034903
CID 127036106
CID 127036106
CID 15662011
CID 15662011
CID 15662012
CID 15662012
CID 92131155
CID 92131155
CID 118515849
CID 118515849
CID 118515851
CID 118515851

Frequently Asked Questions

What is the IUPAC name of N-(1-ethyl-1,2,4-triazol-3-yl)-2-[hydroxy(diphenyl)methyl]-3-(2-hydroxyethyl)benzimidazole-5-carboxamide?
The IUPAC name of N-(1-ethyl-1,2,4-triazol-3-yl)-2-[hydroxy(diphenyl)methyl]-3-(2-hydroxyethyl)benzimidazole-5-carboxamide (CID 118515887) is N-(1-ethyl-1,2,4-triazol-3-yl)-2-[hydroxy(diphenyl)methyl]-3-(2-hydroxyethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for N-(1-ethyl-1,2,4-triazol-3-yl)-2-[hydroxy(diphenyl)methyl]-3-(2-hydroxyethyl)benzimidazole-5-carboxamide?
The canonical SMILES for N-(1-ethyl-1,2,4-triazol-3-yl)-2-[hydroxy(diphenyl)methyl]-3-(2-hydroxyethyl)benzimidazole-5-carboxamide is CCn1cnc(NC(=O)c2ccc3nc(C(O)(c4ccccc4)c4ccccc4)n(CCO)c3c2)n1.
What is the InChIKey of N-(1-ethyl-1,2,4-triazol-3-yl)-2-[hydroxy(diphenyl)methyl]-3-(2-hydroxyethyl)benzimidazole-5-carboxamide?
The InChIKey is XBLPLOINCHYYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O3/c1-2-32-18-28-26(31-32)30-24(35)19-13-14-22-23(17-19)33(15-16-34)25(29-22)27(36,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-14,17-18,34,36H,2,15-16H2,1H3,(H,30,31,35).
What are the key properties of N-(1-ethyl-1,2,4-triazol-3-yl)-2-[hydroxy(diphenyl)methyl]-3-(2-hydroxyethyl)benzimidazole-5-carboxamide?
N-(1-ethyl-1,2,4-triazol-3-yl)-2-[hydroxy(diphenyl)methyl]-3-(2-hydroxyethyl)benzimidazole-5-carboxamide has a molecular weight of 482.54 g/mol, XLogP of 3.18, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethyl-1,2,4-triazol-3-yl)-2-[hydroxy(diphenyl)methyl]-3-(2-hydroxyethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 118515887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).