N-[(1S)-2-hydroxy-1-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)ethyl]benzamide

C20H20N4O3S — CID 2224054

IUPACN-[(1S)-2-hydroxy-1-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESCn1c(SCC(=O)c2ccccc2)nnc1[C@@H](CO)NC(=O)c1ccccc1
InChIInChI=1S/C20H20N4O3S/c1-24-18(16(12-25)21-19(27)15-10-6-3-7-11-15)22-23-20(24)28-13-17(26)14-8-4-2-5-9-14/h2-11,16,25H,12-13H2,1H3,(H,21,27)/t16-/m1/s1
InChIKeyBOSLRACMJZGONH-MRXNPFEDSA-N
MW396.47 g/mol
LogP2.25
Rot. Bonds8

About N-[(1S)-2-hydroxy-1-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)ethyl]benzamide

N-[(1S)-2-hydroxy-1-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)ethyl]benzamide (PubChem CID 2224054) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is N-[(1S)-2-hydroxy-1-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)ethyl]benzamide.

Molecular Properties

Compound NameN-[(1S)-2-hydroxy-1-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)ethyl]benzamide
PubChem CID2224054
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC NameN-[(1S)-2-hydroxy-1-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESCn1c(SCC(=O)c2ccccc2)nnc1[C@@H](CO)NC(=O)c1ccccc1
InChIInChI=1S/C20H20N4O3S/c1-24-18(16(12-25)21-19(27)15-10-6-3-7-11-15)22-23-20(24)28-13-17(26)14-8-4-2-5-9-14/h2-11,16,25H,12-13H2,1H3,(H,21,27)/t16-/m1/s1
InChIKeyBOSLRACMJZGONH-MRXNPFEDSA-N
XLogP2.25
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1S)-1-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 7394647
methyl 2-[[2-[[5-[(1R)-1-benzamido-2-hydroxyethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 2228491
methyl 2-[[2-[[5-(1-benzamido-2-hydroxyethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 2973529
methyl 3-[[2-[[5-[(1R)-1-benzamido-2-hydroxyethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 2224465
N-[1-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 2944870
4-methyl-N-[2-methyl-1-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)propyl]benzamide
CID 4026286
N-[(1S)-2-hydroxy-1-[5-[2-(4-iodo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 1248462
2-[[5-[(1R)-1-benzamidoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 95795012
N-[(1R)-1-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126135949
N-[2-hydroxy-1-[5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
CID 3658102
4-[[2-[[5-[(1S)-1-benzamidoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 41009469
N-[(1R)-1-[4-methyl-5-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126147339

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-hydroxy-1-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)ethyl]benzamide?
The IUPAC name of N-[(1S)-2-hydroxy-1-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)ethyl]benzamide (CID 2224054) is N-[(1S)-2-hydroxy-1-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)ethyl]benzamide.
What is the SMILES notation for N-[(1S)-2-hydroxy-1-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)ethyl]benzamide?
The canonical SMILES for N-[(1S)-2-hydroxy-1-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)ethyl]benzamide is Cn1c(SCC(=O)c2ccccc2)nnc1[C@@H](CO)NC(=O)c1ccccc1.
What is the InChIKey of N-[(1S)-2-hydroxy-1-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)ethyl]benzamide?
The InChIKey is BOSLRACMJZGONH-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-24-18(16(12-25)21-19(27)15-10-6-3-7-11-15)22-23-20(24)28-13-17(26)14-8-4-2-5-9-14/h2-11,16,25H,12-13H2,1H3,(H,21,27)/t16-/m1/s1.
What are the key properties of N-[(1S)-2-hydroxy-1-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)ethyl]benzamide?
N-[(1S)-2-hydroxy-1-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)ethyl]benzamide has a molecular weight of 396.47 g/mol, XLogP of 2.25, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-hydroxy-1-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)ethyl]benzamide is sourced from PubChem (CID 2224054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).