N-[[5-[(2R)-butan-2-yl]sulfanyl-4-(3-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide

C22H25ClN4O2S — CID 41048602

IUPACN-[[5-[(2R)-butan-2-yl]sulfanyl-4-(3-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
SMILESCC[C@@H](C)Sc1nnc(CNC(=O)c2ccc(OC)cc2)n1-c1cccc(Cl)c1C
InChIInChI=1S/C22H25ClN4O2S/c1-5-14(2)30-22-26-25-20(27(22)19-8-6-7-18(23)15(19)3)13-24-21(28)16-9-11-17(29-4)12-10-16/h6-12,14H,5,13H2,1-4H3,(H,24,28)/t14-/m1/s1
InChIKeyLIHLQQNETDQXMK-CQSZACIVSA-N
MW444.99 g/mol
LogP5.06
Rot. Bonds8

About N-[[5-[(2R)-butan-2-yl]sulfanyl-4-(3-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide

N-[[5-[(2R)-butan-2-yl]sulfanyl-4-(3-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide (PubChem CID 41048602) has the molecular formula C22H25ClN4O2S and a molecular weight of 444.99 g/mol. Its IUPAC name is N-[[5-[(2R)-butan-2-yl]sulfanyl-4-(3-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[[5-[(2R)-butan-2-yl]sulfanyl-4-(3-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
PubChem CID41048602
Molecular FormulaC22H25ClN4O2S
Molecular Weight444.99 g/mol
Exact Mass444.14
IUPAC NameN-[[5-[(2R)-butan-2-yl]sulfanyl-4-(3-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
SMILESCC[C@@H](C)Sc1nnc(CNC(=O)c2ccc(OC)cc2)n1-c1cccc(Cl)c1C
InChIInChI=1S/C22H25ClN4O2S/c1-5-14(2)30-22-26-25-20(27(22)19-8-6-7-18(23)15(19)3)13-24-21(28)16-9-11-17(29-4)12-10-16/h6-12,14H,5,13H2,1-4H3,(H,24,28)/t14-/m1/s1
InChIKeyLIHLQQNETDQXMK-CQSZACIVSA-N
XLogP5.06
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.99
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[5-[(2R)-butan-2-yl]sulfanyl-4-(3-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide with MolForge

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Launch Full Analysis

Related Compounds

N-[[5-butan-2-ylsulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 23934052
N-[[4-(3-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 40827351
N-[[4-(2,3-dimethylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 7085582
N-[[5-[(2S)-butan-2-yl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 7095949
N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 40827314
N-[[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 44911871
N-[[4-(2-chlorophenyl)-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 44911869
N-[[4-(2-chlorophenyl)-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 44911874
N-[[4-(2,3-dimethylphenyl)-5-[(5-methyl-1,2-oxazol-3-yl)sulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 23796730
4-methoxy-N-[[4-phenyl-5-(1-phenylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 44914338
N-[[5-ethylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 3673164
4-methoxy-N-[[5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 3398347

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(2R)-butan-2-yl]sulfanyl-4-(3-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?
The IUPAC name of N-[[5-[(2R)-butan-2-yl]sulfanyl-4-(3-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide (CID 41048602) is N-[[5-[(2R)-butan-2-yl]sulfanyl-4-(3-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide.
What is the SMILES notation for N-[[5-[(2R)-butan-2-yl]sulfanyl-4-(3-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?
The canonical SMILES for N-[[5-[(2R)-butan-2-yl]sulfanyl-4-(3-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide is CC[C@@H](C)Sc1nnc(CNC(=O)c2ccc(OC)cc2)n1-c1cccc(Cl)c1C.
What is the InChIKey of N-[[5-[(2R)-butan-2-yl]sulfanyl-4-(3-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?
The InChIKey is LIHLQQNETDQXMK-CQSZACIVSA-N. The full InChI is InChI=1S/C22H25ClN4O2S/c1-5-14(2)30-22-26-25-20(27(22)19-8-6-7-18(23)15(19)3)13-24-21(28)16-9-11-17(29-4)12-10-16/h6-12,14H,5,13H2,1-4H3,(H,24,28)/t14-/m1/s1.
What are the key properties of N-[[5-[(2R)-butan-2-yl]sulfanyl-4-(3-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?
N-[[5-[(2R)-butan-2-yl]sulfanyl-4-(3-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide has a molecular weight of 444.99 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(2R)-butan-2-yl]sulfanyl-4-(3-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide is sourced from PubChem (CID 41048602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).