N-[4-[[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]methyl]phenyl]butanamide

C22H25N5O2S — CID 60515772

IUPACN-[4-[[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]methyl]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(CNC(=O)Cn2c(-c3cccc(C)c3)n[nH]c2=S)cc1
InChIInChI=1S/C22H25N5O2S/c1-3-5-19(28)24-18-10-8-16(9-11-18)13-23-20(29)14-27-21(25-26-22(27)30)17-7-4-6-15(2)12-17/h4,6-12H,3,5,13-14H2,1-2H3,(H,23,29)(H,24,28)(H,26,30)
InChIKeyBPEMQJODNWIIRM-UHFFFAOYSA-N
MW423.54 g/mol
LogP3.97
Rot. Bonds8

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

N-[4-[[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]methyl]phenyl]butanamide (PubChem CID 60515772) has the molecular formula C22H25N5O2S and a molecular weight of 423.54 g/mol. Its IUPAC name is N-[4-[[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]methyl]phenyl]butanamide.

Molecular Properties

Compound NameN-[4-[[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]methyl]phenyl]butanamide
PubChem CID60515772
Molecular FormulaC22H25N5O2S
Molecular Weight423.54 g/mol
Exact Mass423.17
IUPAC NameN-[4-[[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]methyl]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(CNC(=O)Cn2c(-c3cccc(C)c3)n[nH]c2=S)cc1
InChIInChI=1S/C22H25N5O2S/c1-3-5-19(28)24-18-10-8-16(9-11-18)13-23-20(29)14-27-21(25-26-22(27)30)17-7-4-6-15(2)12-17/h4,6-12H,3,5,13-14H2,1-2H3,(H,23,29)(H,24,28)(H,26,30)
InChIKeyBPEMQJODNWIIRM-UHFFFAOYSA-N
XLogP3.97
TPSA91.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.97
H-Bond Donors ≤ 53
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
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CID 17394622
N-[[4-(4-fluorophenoxy)phenyl]methyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 17488484
N-[(4-acetamidophenyl)methyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 18154182
N,N-diethyl-4-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]benzamide
CID 39694077
N-[4-[[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoylamino]methyl]phenyl]furan-2-carboxamide
CID 42018167
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CID 86860304
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 42118305
N-ethoxy-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 18169072
N-(3-butoxypropyl)-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
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N-[(1-ethylbenzimidazol-2-yl)methyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
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Frequently Asked Questions

What is the IUPAC name of N-[4-[[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]methyl]phenyl]butanamide?
The IUPAC name of N-[4-[[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]methyl]phenyl]butanamide (CID 60515772) is N-[4-[[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]methyl]phenyl]butanamide.
What is the SMILES notation for N-[4-[[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]methyl]phenyl]butanamide?
The canonical SMILES for N-[4-[[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]methyl]phenyl]butanamide is CCCC(=O)Nc1ccc(CNC(=O)Cn2c(-c3cccc(C)c3)n[nH]c2=S)cc1.
What is the InChIKey of N-[4-[[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]methyl]phenyl]butanamide?
The InChIKey is BPEMQJODNWIIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S/c1-3-5-19(28)24-18-10-8-16(9-11-18)13-23-20(29)14-27-21(25-26-22(27)30)17-7-4-6-15(2)12-17/h4,6-12H,3,5,13-14H2,1-2H3,(H,23,29)(H,24,28)(H,26,30).
What are the key properties of N-[4-[[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]methyl]phenyl]butanamide?
N-[4-[[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]methyl]phenyl]butanamide has a molecular weight of 423.54 g/mol, XLogP of 3.97, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]methyl]phenyl]butanamide is sourced from PubChem (CID 60515772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).