N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide

C21H20N6OS — CID 56577246

IUPACN-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
SMILESCc1nccn1Cc1ccc(NC(=O)c2ccc(CSc3ncn[nH]3)cc2)cc1
InChIInChI=1S/C21H20N6OS/c1-15-22-10-11-27(15)12-16-4-8-19(9-5-16)25-20(28)18-6-2-17(3-7-18)13-29-21-23-14-24-26-21/h2-11,14H,12-13H2,1H3,(H,25,28)(H,23,24,26)
InChIKeyQCCQCASIQYTVES-UHFFFAOYSA-N
MW404.50 g/mol
LogP3.90
Rot. Bonds7

About N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide

N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide (PubChem CID 56577246) has the molecular formula C21H20N6OS and a molecular weight of 404.50 g/mol. Its IUPAC name is N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
PubChem CID56577246
Molecular FormulaC21H20N6OS
Molecular Weight404.50 g/mol
Exact Mass404.14
IUPAC NameN-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
SMILESCc1nccn1Cc1ccc(NC(=O)c2ccc(CSc3ncn[nH]3)cc2)cc1
InChIInChI=1S/C21H20N6OS/c1-15-22-10-11-27(15)12-16-4-8-19(9-5-16)25-20(28)18-6-2-17(3-7-18)13-29-21-23-14-24-26-21/h2-11,14H,12-13H2,1H3,(H,25,28)(H,23,24,26)
InChIKeyQCCQCASIQYTVES-UHFFFAOYSA-N
XLogP3.90
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide with MolForge

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Related Compounds

N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 55505444
N-(3,4-dimethylphenyl)-4-[(2-methylimidazol-1-yl)methyl]benzamide
CID 43919290
N-[4-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]phenyl]furan-2-carboxamide
CID 31011314
N-[6-(dimethylamino)-3-pyridinyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 30217808
3-chloro-4-methoxy-N-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]benzamide
CID 17220582
butyl 4-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]benzoate
CID 55342261
N-[3-(phenylcarbamoylamino)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 55515308
N-(2,3-dihydro-1H-inden-5-yl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 8001804
N-(1H-indazol-5-yl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 71943302
4-[(2-methylimidazol-1-yl)methyl]-N-(4-phenylmethoxyphenyl)benzamide
CID 43922241
N-methyl-3-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]benzamide
CID 112767336
N-(3-acetamidophenyl)-4-[(2-methylimidazol-1-yl)methyl]benzamide
CID 43925818

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The IUPAC name of N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide (CID 56577246) is N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide.
What is the SMILES notation for N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The canonical SMILES for N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide is Cc1nccn1Cc1ccc(NC(=O)c2ccc(CSc3ncn[nH]3)cc2)cc1.
What is the InChIKey of N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The InChIKey is QCCQCASIQYTVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6OS/c1-15-22-10-11-27(15)12-16-4-8-19(9-5-16)25-20(28)18-6-2-17(3-7-18)13-29-21-23-14-24-26-21/h2-11,14H,12-13H2,1H3,(H,25,28)(H,23,24,26).
What are the key properties of N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide has a molecular weight of 404.50 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide is sourced from PubChem (CID 56577246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).