N,N-diethyl-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C14H20N6OS2 — CID 1429068

IUPACN,N-diethyl-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCN(CC)C(=O)CSc1nnc(CSc2ncccn2)n1C
InChIInChI=1S/C14H20N6OS2/c1-4-20(5-2)12(21)10-23-14-18-17-11(19(14)3)9-22-13-15-7-6-8-16-13/h6-8H,4-5,9-10H2,1-3H3
InChIKeyYIHNMUBFPGQPHX-UHFFFAOYSA-N
MW352.49 g/mol
LogP1.86
Rot. Bonds8

About N,N-diethyl-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N,N-diethyl-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1429068) has the molecular formula C14H20N6OS2 and a molecular weight of 352.49 g/mol. Its IUPAC name is N,N-diethyl-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1429068
Molecular FormulaC14H20N6OS2
Molecular Weight352.49 g/mol
Exact Mass352.11
IUPAC NameN,N-diethyl-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCN(CC)C(=O)CSc1nnc(CSc2ncccn2)n1C
InChIInChI=1S/C14H20N6OS2/c1-4-20(5-2)12(21)10-23-14-18-17-11(19(14)3)9-22-13-15-7-6-8-16-13/h6-8H,4-5,9-10H2,1-3H3
InChIKeyYIHNMUBFPGQPHX-UHFFFAOYSA-N
XLogP1.86
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.49
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N,N-diethyl-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1429068) is N,N-diethyl-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N,N-diethyl-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N,N-diethyl-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCN(CC)C(=O)CSc1nnc(CSc2ncccn2)n1C.
What is the InChIKey of N,N-diethyl-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is YIHNMUBFPGQPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6OS2/c1-4-20(5-2)12(21)10-23-14-18-17-11(19(14)3)9-22-13-15-7-6-8-16-13/h6-8H,4-5,9-10H2,1-3H3.
What are the key properties of N,N-diethyl-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N,N-diethyl-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 352.49 g/mol, XLogP of 1.86, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1429068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).