ethyl N-[2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate

C13H16N4O3S2 — CID 7742503

IUPACethyl N-[2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate
SMILESCCOC(=O)NC(=O)CSc1nnc(Cc2cccs2)n1C
InChIInChI=1S/C13H16N4O3S2/c1-3-20-13(19)14-11(18)8-22-12-16-15-10(17(12)2)7-9-5-4-6-21-9/h4-6H,3,7-8H2,1-2H3,(H,14,18,19)
InChIKeyMSJCEJFDHKICKG-UHFFFAOYSA-N
MW340.43 g/mol
LogP1.83
Rot. Bonds6

About ethyl N-[2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate

ethyl N-[2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate (PubChem CID 7742503) has the molecular formula C13H16N4O3S2 and a molecular weight of 340.43 g/mol. Its IUPAC name is ethyl N-[2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate
PubChem CID7742503
Molecular FormulaC13H16N4O3S2
Molecular Weight340.43 g/mol
Exact Mass340.07
IUPAC Nameethyl N-[2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate
SMILESCCOC(=O)NC(=O)CSc1nnc(Cc2cccs2)n1C
InChIInChI=1S/C13H16N4O3S2/c1-3-20-13(19)14-11(18)8-22-12-16-15-10(17(12)2)7-9-5-4-6-21-9/h4-6H,3,7-8H2,1-2H3,(H,14,18,19)
InChIKeyMSJCEJFDHKICKG-UHFFFAOYSA-N
XLogP1.83
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl N-[2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate with MolForge

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Related Compounds

4-methoxy-N-[2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzamide
CID 16511412
ethyl N-[2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate
CID 63315551
4-[[2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 7742698
N-(4-methoxyphenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7742629
N-(5-bromo-2-pyridinyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17381658
N-(1-adamantylcarbamoyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16511373
ethyl 3-[[2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-2-carboxylate
CID 16511424
N-(2-fluorophenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7742757
N-[4-[(2R)-butan-2-yl]phenyl]-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7742662
N-(2-fluoro-4-methylphenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16511362
2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylacetamide
CID 7360245
N-(3-fluorophenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7742426

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate?
The IUPAC name of ethyl N-[2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate (CID 7742503) is ethyl N-[2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate.
What is the SMILES notation for ethyl N-[2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate?
The canonical SMILES for ethyl N-[2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate is CCOC(=O)NC(=O)CSc1nnc(Cc2cccs2)n1C.
What is the InChIKey of ethyl N-[2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate?
The InChIKey is MSJCEJFDHKICKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S2/c1-3-20-13(19)14-11(18)8-22-12-16-15-10(17(12)2)7-9-5-4-6-21-9/h4-6H,3,7-8H2,1-2H3,(H,14,18,19).
What are the key properties of ethyl N-[2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate?
ethyl N-[2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate has a molecular weight of 340.43 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate is sourced from PubChem (CID 7742503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).