N-[4-[4-methyl-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]phenyl]benzamide

C22H25N5O2S — CID 3168874

IUPACN-[4-[4-methyl-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]phenyl]benzamide
SMILESCn1c(SCCN2CCOCC2)nnc1-c1ccc(NC(=O)c2ccccc2)cc1
InChIInChI=1S/C22H25N5O2S/c1-26-20(24-25-22(26)30-16-13-27-11-14-29-15-12-27)17-7-9-19(10-8-17)23-21(28)18-5-3-2-4-6-18/h2-10H,11-16H2,1H3,(H,23,28)
InChIKeyKCYQGEBTFJBHMN-UHFFFAOYSA-N
MW423.54 g/mol
LogP3.16
Rot. Bonds7

About N-[4-[4-methyl-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]phenyl]benzamide

N-[4-[4-methyl-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]phenyl]benzamide (PubChem CID 3168874) has the molecular formula C22H25N5O2S and a molecular weight of 423.54 g/mol. Its IUPAC name is N-[4-[4-methyl-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]phenyl]benzamide.

Molecular Properties

Compound NameN-[4-[4-methyl-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]phenyl]benzamide
PubChem CID3168874
Molecular FormulaC22H25N5O2S
Molecular Weight423.54 g/mol
Exact Mass423.17
IUPAC NameN-[4-[4-methyl-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]phenyl]benzamide
SMILESCn1c(SCCN2CCOCC2)nnc1-c1ccc(NC(=O)c2ccccc2)cc1
InChIInChI=1S/C22H25N5O2S/c1-26-20(24-25-22(26)30-16-13-27-11-14-29-15-12-27)17-7-9-19(10-8-17)23-21(28)18-5-3-2-4-6-18/h2-10H,11-16H2,1H3,(H,23,28)
InChIKeyKCYQGEBTFJBHMN-UHFFFAOYSA-N
XLogP3.16
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide
CID 3168857
2-[[4-methyl-5-[4-[(2-methylbenzoyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 21212404
N-(4-methylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 783683
N-[4-[2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]benzamide
CID 46818032
N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 110631680
N-[3-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide
CID 1439391
N-[4-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide
CID 7895458
2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 3164822
2-chloro-N-[4-[4-methyl-5-(2-oxopropylsulfanyl)-1,2,4-triazol-3-yl]phenyl]benzamide
CID 2920611
4-methyl-N-[3-[4-methyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide
CID 1027203
2-[[5-(4-chlorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 16659011
4-[2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid
CID 648253

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-methyl-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]phenyl]benzamide?
The IUPAC name of N-[4-[4-methyl-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]phenyl]benzamide (CID 3168874) is N-[4-[4-methyl-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]phenyl]benzamide.
What is the SMILES notation for N-[4-[4-methyl-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]phenyl]benzamide?
The canonical SMILES for N-[4-[4-methyl-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]phenyl]benzamide is Cn1c(SCCN2CCOCC2)nnc1-c1ccc(NC(=O)c2ccccc2)cc1.
What is the InChIKey of N-[4-[4-methyl-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]phenyl]benzamide?
The InChIKey is KCYQGEBTFJBHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S/c1-26-20(24-25-22(26)30-16-13-27-11-14-29-15-12-27)17-7-9-19(10-8-17)23-21(28)18-5-3-2-4-6-18/h2-10H,11-16H2,1H3,(H,23,28).
What are the key properties of N-[4-[4-methyl-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]phenyl]benzamide?
N-[4-[4-methyl-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]phenyl]benzamide has a molecular weight of 423.54 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-methyl-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]phenyl]benzamide is sourced from PubChem (CID 3168874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).