N,N-diethyl-4-[[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide

C23H27N5O3S — CID 29458742

IUPACN,N-diethyl-4-[[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
SMILESCCN(CC)C(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2C)cc1
InChIInChI=1S/C23H27N5O3S/c1-5-28(6-2)22(30)17-7-11-18(12-8-17)24-20(29)15-32-23-26-25-21(27(23)3)16-9-13-19(31-4)14-10-16/h7-14H,5-6,15H2,1-4H3,(H,24,29)
InChIKeyWCVUDNWLSXSZJZ-UHFFFAOYSA-N
MW453.57 g/mol
LogP3.70
Rot. Bonds9

About N,N-diethyl-4-[[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide

N,N-diethyl-4-[[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide (PubChem CID 29458742) has the molecular formula C23H27N5O3S and a molecular weight of 453.57 g/mol. Its IUPAC name is N,N-diethyl-4-[[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide.

Molecular Properties

Compound NameN,N-diethyl-4-[[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
PubChem CID29458742
Molecular FormulaC23H27N5O3S
Molecular Weight453.57 g/mol
Exact Mass453.18
IUPAC NameN,N-diethyl-4-[[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
SMILESCCN(CC)C(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2C)cc1
InChIInChI=1S/C23H27N5O3S/c1-5-28(6-2)22(30)17-7-11-18(12-8-17)24-20(29)15-32-23-26-25-21(27(23)3)16-9-13-19(31-4)14-10-16/h7-14H,5-6,15H2,1-4H3,(H,24,29)
InChIKeyWCVUDNWLSXSZJZ-UHFFFAOYSA-N
XLogP3.70
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-acetamidophenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7813065
N-(4-methoxyphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1150544
N-(4-cyanophenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7813033
N-(4-methoxyphenyl)-2-[[4-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 53128206
3-[[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 3968916
4-[[2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide
CID 31189964
N-(2,6-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1015135
N-(2,6-dibromo-4-methylphenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4210154
4-[[2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 3290223
N-(2-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1160644
4-methoxy-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126336955
N-(3-methoxyphenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1153812

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?
The IUPAC name of N,N-diethyl-4-[[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide (CID 29458742) is N,N-diethyl-4-[[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide.
What is the SMILES notation for N,N-diethyl-4-[[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?
The canonical SMILES for N,N-diethyl-4-[[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide is CCN(CC)C(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2C)cc1.
What is the InChIKey of N,N-diethyl-4-[[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?
The InChIKey is WCVUDNWLSXSZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3S/c1-5-28(6-2)22(30)17-7-11-18(12-8-17)24-20(29)15-32-23-26-25-21(27(23)3)16-9-13-19(31-4)14-10-16/h7-14H,5-6,15H2,1-4H3,(H,24,29).
What are the key properties of N,N-diethyl-4-[[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?
N,N-diethyl-4-[[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide has a molecular weight of 453.57 g/mol, XLogP of 3.70, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide is sourced from PubChem (CID 29458742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).