2-(3,4-dimethylphenyl)sulfanyl-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]pyridine-3-carboxamide

C20H23N5OS2 — CID 56578318

IUPAC2-(3,4-dimethylphenyl)sulfanyl-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]pyridine-3-carboxamide
SMILESCCn1c(CCNC(=O)c2cccnc2Sc2ccc(C)c(C)c2)n[nH]c1=S
InChIInChI=1S/C20H23N5OS2/c1-4-25-17(23-24-20(25)27)9-11-21-18(26)16-6-5-10-22-19(16)28-15-8-7-13(2)14(3)12-15/h5-8,10,12H,4,9,11H2,1-3H3,(H,21,26)(H,24,27)
InChIKeyDOXFBOQYEVJSEJ-UHFFFAOYSA-N
MW413.57 g/mol
LogP4.10
Rot. Bonds7

About 2-(3,4-dimethylphenyl)sulfanyl-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]pyridine-3-carboxamide

2-(3,4-dimethylphenyl)sulfanyl-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]pyridine-3-carboxamide (PubChem CID 56578318) has the molecular formula C20H23N5OS2 and a molecular weight of 413.57 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)sulfanyl-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)sulfanyl-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]pyridine-3-carboxamide
PubChem CID56578318
Molecular FormulaC20H23N5OS2
Molecular Weight413.57 g/mol
Exact Mass413.13
IUPAC Name2-(3,4-dimethylphenyl)sulfanyl-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]pyridine-3-carboxamide
SMILESCCn1c(CCNC(=O)c2cccnc2Sc2ccc(C)c(C)c2)n[nH]c1=S
InChIInChI=1S/C20H23N5OS2/c1-4-25-17(23-24-20(25)27)9-11-21-18(26)16-6-5-10-22-19(16)28-15-8-7-13(2)14(3)12-15/h5-8,10,12H,4,9,11H2,1-3H3,(H,21,26)(H,24,27)
InChIKeyDOXFBOQYEVJSEJ-UHFFFAOYSA-N
XLogP4.10
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 54.10
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

2-(3,4-dimethylphenyl)sulfanyl-N-[(2-methoxy-3-pyridinyl)methyl]pyridine-3-carboxamide
CID 38536076
2-(3,4-dimethylphenyl)sulfanyl-N-(1,4-dioxan-2-ylmethyl)pyridine-3-carboxamide
CID 75404318
N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-methylbenzamide
CID 1092803
N-[4-(3,4-dimethylphenyl)sulfanylphenyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 18230089
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylate
CID 8887569
2-(3,4-dimethylphenyl)sulfanyl-N-(1-methoxypropan-2-yl)pyridine-3-carboxamide
CID 18161224
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylate
CID 7790603
N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-oxo-1H-quinoline-4-carboxamide
CID 56803252
2-(3,4-dimethylphenyl)sulfanyl-N-(1-propylpiperidin-4-yl)pyridine-3-carboxamide
CID 134037313
N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1H-indole-2-carboxamide
CID 95179151
(2-amino-2-oxoethyl) 2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylate
CID 7790621
2-(4-bromophenyl)sulfanyl-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide
CID 56578314

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)sulfanyl-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]pyridine-3-carboxamide?
The IUPAC name of 2-(3,4-dimethylphenyl)sulfanyl-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]pyridine-3-carboxamide (CID 56578318) is 2-(3,4-dimethylphenyl)sulfanyl-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(3,4-dimethylphenyl)sulfanyl-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]pyridine-3-carboxamide?
The canonical SMILES for 2-(3,4-dimethylphenyl)sulfanyl-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]pyridine-3-carboxamide is CCn1c(CCNC(=O)c2cccnc2Sc2ccc(C)c(C)c2)n[nH]c1=S.
What is the InChIKey of 2-(3,4-dimethylphenyl)sulfanyl-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]pyridine-3-carboxamide?
The InChIKey is DOXFBOQYEVJSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5OS2/c1-4-25-17(23-24-20(25)27)9-11-21-18(26)16-6-5-10-22-19(16)28-15-8-7-13(2)14(3)12-15/h5-8,10,12H,4,9,11H2,1-3H3,(H,21,26)(H,24,27).
What are the key properties of 2-(3,4-dimethylphenyl)sulfanyl-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]pyridine-3-carboxamide?
2-(3,4-dimethylphenyl)sulfanyl-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]pyridine-3-carboxamide has a molecular weight of 413.57 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)sulfanyl-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 56578318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).