2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-phenylpyrimidin-5-yl)acetamide

C21H18N6OS — CID 134056285

IUPAC2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-phenylpyrimidin-5-yl)acetamide
SMILESCc1ccc(-c2n[nH]c(=S)n2CC(=O)Nc2cnc(-c3ccccc3)nc2)cc1
InChIInChI=1S/C21H18N6OS/c1-14-7-9-16(10-8-14)20-25-26-21(29)27(20)13-18(28)24-17-11-22-19(23-12-17)15-5-3-2-4-6-15/h2-12H,13H2,1H3,(H,24,28)(H,26,29)
InChIKeyFQLCXEROKOGNOQ-UHFFFAOYSA-N
MW402.48 g/mol
LogP4.01
Rot. Bonds5

About 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-phenylpyrimidin-5-yl)acetamide

2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-phenylpyrimidin-5-yl)acetamide (PubChem CID 134056285) has the molecular formula C21H18N6OS and a molecular weight of 402.48 g/mol. Its IUPAC name is 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-phenylpyrimidin-5-yl)acetamide.

Molecular Properties

Compound Name2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-phenylpyrimidin-5-yl)acetamide
PubChem CID134056285
Molecular FormulaC21H18N6OS
Molecular Weight402.48 g/mol
Exact Mass402.13
IUPAC Name2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-phenylpyrimidin-5-yl)acetamide
SMILESCc1ccc(-c2n[nH]c(=S)n2CC(=O)Nc2cnc(-c3ccccc3)nc2)cc1
InChIInChI=1S/C21H18N6OS/c1-14-7-9-16(10-8-14)20-25-26-21(29)27(20)13-18(28)24-17-11-22-19(23-12-17)15-5-3-2-4-6-15/h2-12H,13H2,1H3,(H,24,28)(H,26,29)
InChIKeyFQLCXEROKOGNOQ-UHFFFAOYSA-N
XLogP4.01
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 54.01
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

N-(2-methylphenyl)-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 27167200
N-(2-anilino-2-oxoethyl)-N-methyl-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 46415256
2-[4-[[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]piperidin-1-yl]-N-phenylacetamide
CID 16613458
N-[4-(4-ethoxyphenoxy)phenyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 46674384
N-[3-[[2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]phenyl]benzamide
CID 55868164
2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-phenylmethoxyacetamide
CID 51315810
N-[4-(2-methoxyphenoxy)phenyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 42011645
N-[3-(3-cyanopropoxy)phenyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 55959463
2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-phenylpropyl)acetamide
CID 43017117
2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-piperidin-1-yl-2-pyridinyl)acetamide
CID 78878181
N-(2,6-dimethylphenyl)-2-[[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]acetamide
CID 27760636
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 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-phenylpyrimidin-5-yl)acetamide?
The IUPAC name of 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-phenylpyrimidin-5-yl)acetamide (CID 134056285) is 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-phenylpyrimidin-5-yl)acetamide.
What is the SMILES notation for 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-phenylpyrimidin-5-yl)acetamide?
The canonical SMILES for 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-phenylpyrimidin-5-yl)acetamide is Cc1ccc(-c2n[nH]c(=S)n2CC(=O)Nc2cnc(-c3ccccc3)nc2)cc1.
What is the InChIKey of 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-phenylpyrimidin-5-yl)acetamide?
The InChIKey is FQLCXEROKOGNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6OS/c1-14-7-9-16(10-8-14)20-25-26-21(29)27(20)13-18(28)24-17-11-22-19(23-12-17)15-5-3-2-4-6-15/h2-12H,13H2,1H3,(H,24,28)(H,26,29).
What are the key properties of 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-phenylpyrimidin-5-yl)acetamide?
2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-phenylpyrimidin-5-yl)acetamide has a molecular weight of 402.48 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-phenylpyrimidin-5-yl)acetamide is sourced from PubChem (CID 134056285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).