N,N-diethyl-4-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]benzamide

C22H25N5O2S — CID 39694077

IUPACN,N-diethyl-4-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]benzamide
SMILESCCN(CC)C(=O)c1ccc(NC(=O)Cn2c(-c3cccc(C)c3)n[nH]c2=S)cc1
InChIInChI=1S/C22H25N5O2S/c1-4-26(5-2)21(29)16-9-11-18(12-10-16)23-19(28)14-27-20(24-25-22(27)30)17-8-6-7-15(3)13-17/h6-13H,4-5,14H2,1-3H3,(H,23,28)(H,25,30)
InChIKeyONGRXYHBGKDYTD-UHFFFAOYSA-N
MW423.54 g/mol
LogP4.04
Rot. Bonds7

About N,N-diethyl-4-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]benzamide

N,N-diethyl-4-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]benzamide (PubChem CID 39694077) has the molecular formula C22H25N5O2S and a molecular weight of 423.54 g/mol. Its IUPAC name is N,N-diethyl-4-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]benzamide.

Molecular Properties

Compound NameN,N-diethyl-4-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]benzamide
PubChem CID39694077
Molecular FormulaC22H25N5O2S
Molecular Weight423.54 g/mol
Exact Mass423.17
IUPAC NameN,N-diethyl-4-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]benzamide
SMILESCCN(CC)C(=O)c1ccc(NC(=O)Cn2c(-c3cccc(C)c3)n[nH]c2=S)cc1
InChIInChI=1S/C22H25N5O2S/c1-4-26(5-2)21(29)16-9-11-18(12-10-16)23-19(28)14-27-20(24-25-22(27)30)17-8-6-7-15(3)13-17/h6-13H,4-5,14H2,1-3H3,(H,23,28)(H,25,30)
InChIKeyONGRXYHBGKDYTD-UHFFFAOYSA-N
XLogP4.04
TPSA83.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(4-butylphenyl)-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 35013903
N-[4-[acetyl(methyl)amino]phenyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 86860304
N-[4-[[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]methyl]phenyl]butanamide
CID 60515772
N-ethoxy-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 18169072
N-(4-ethylphenyl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 17394622
2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(3-methylpyrrolidin-1-yl)phenyl]acetamide
CID 56557895
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 42118305
2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetic acid
CID 4962552
2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(2,2,2-trifluoroethoxy)phenyl]acetamide
CID 34377532
methyl 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetate
CID 47348285
3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide
CID 78843642
2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(6-morpholin-4-yl-3-pyridinyl)acetamide
CID 39855833

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]benzamide?
The IUPAC name of N,N-diethyl-4-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]benzamide (CID 39694077) is N,N-diethyl-4-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]benzamide.
What is the SMILES notation for N,N-diethyl-4-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]benzamide?
The canonical SMILES for N,N-diethyl-4-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]benzamide is CCN(CC)C(=O)c1ccc(NC(=O)Cn2c(-c3cccc(C)c3)n[nH]c2=S)cc1.
What is the InChIKey of N,N-diethyl-4-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]benzamide?
The InChIKey is ONGRXYHBGKDYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S/c1-4-26(5-2)21(29)16-9-11-18(12-10-16)23-19(28)14-27-20(24-25-22(27)30)17-8-6-7-15(3)13-17/h6-13H,4-5,14H2,1-3H3,(H,23,28)(H,25,30).
What are the key properties of N,N-diethyl-4-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]benzamide?
N,N-diethyl-4-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]benzamide has a molecular weight of 423.54 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]benzamide is sourced from PubChem (CID 39694077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).