N-(2-methyl-1,3-benzoxazol-5-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide

C20H19N5O2S — CID 37040540

IUPACN-(2-methyl-1,3-benzoxazol-5-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
SMILESCc1ccc(-c2n[nH]c(=S)n2CCC(=O)Nc2ccc3oc(C)nc3c2)cc1
InChIInChI=1S/C20H19N5O2S/c1-12-3-5-14(6-4-12)19-23-24-20(28)25(19)10-9-18(26)22-15-7-8-17-16(11-15)21-13(2)27-17/h3-8,11H,9-10H2,1-2H3,(H,22,26)(H,24,28)
InChIKeyZKHWLBCZCNVGEJ-UHFFFAOYSA-N
MW393.47 g/mol
LogP4.39
Rot. Bonds5

About N-(2-methyl-1,3-benzoxazol-5-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide

N-(2-methyl-1,3-benzoxazol-5-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (PubChem CID 37040540) has the molecular formula C20H19N5O2S and a molecular weight of 393.47 g/mol. Its IUPAC name is N-(2-methyl-1,3-benzoxazol-5-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

Compound NameN-(2-methyl-1,3-benzoxazol-5-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
PubChem CID37040540
Molecular FormulaC20H19N5O2S
Molecular Weight393.47 g/mol
Exact Mass393.13
IUPAC NameN-(2-methyl-1,3-benzoxazol-5-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
SMILESCc1ccc(-c2n[nH]c(=S)n2CCC(=O)Nc2ccc3oc(C)nc3c2)cc1
InChIInChI=1S/C20H19N5O2S/c1-12-3-5-14(6-4-12)19-23-24-20(28)25(19)10-9-18(26)22-15-7-8-17-16(11-15)21-13(2)27-17/h3-8,11H,9-10H2,1-2H3,(H,22,26)(H,24,28)
InChIKeyZKHWLBCZCNVGEJ-UHFFFAOYSA-N
XLogP4.39
TPSA88.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-pyridin-4-ylpropanamide
CID 27700297
3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4-propan-2-ylphenyl)propanamide
CID 35019129
N-(4-ethyl-3-sulfamoylphenyl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 56548184
N-(4-ethoxy-3-fluorophenyl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 55955596
N-(3-acetamido-4-methoxyphenyl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 25474286
N-(4-methoxyphenyl)-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 27228950
N-[4-(cyanomethyl)phenyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 55520457
N-(9-ethylcarbazol-3-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 46651797
3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(trifluoromethoxy)phenyl]propanamide
CID 38207408
N-(2-hydroxyphenyl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 17414964
3-amino-N-(2-methyl-1,3-benzoxazol-5-yl)propanamide
CID 61276265
3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-pyridin-2-ylpropanamide
CID 35035254

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-1,3-benzoxazol-5-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The IUPAC name of N-(2-methyl-1,3-benzoxazol-5-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (CID 37040540) is N-(2-methyl-1,3-benzoxazol-5-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.
What is the SMILES notation for N-(2-methyl-1,3-benzoxazol-5-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The canonical SMILES for N-(2-methyl-1,3-benzoxazol-5-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)Nc2ccc3oc(C)nc3c2)cc1.
What is the InChIKey of N-(2-methyl-1,3-benzoxazol-5-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The InChIKey is ZKHWLBCZCNVGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2S/c1-12-3-5-14(6-4-12)19-23-24-20(28)25(19)10-9-18(26)22-15-7-8-17-16(11-15)21-13(2)27-17/h3-8,11H,9-10H2,1-2H3,(H,22,26)(H,24,28).
What are the key properties of N-(2-methyl-1,3-benzoxazol-5-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
N-(2-methyl-1,3-benzoxazol-5-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide has a molecular weight of 393.47 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-1,3-benzoxazol-5-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 37040540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).