2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C13H18N6OS2 — CID 3146090

IUPAC2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(CSc2nc(C)cc(C)n2)nnc1SCC(N)=O
InChIInChI=1S/C13H18N6OS2/c1-4-19-11(17-18-13(19)22-6-10(14)20)7-21-12-15-8(2)5-9(3)16-12/h5H,4,6-7H2,1-3H3,(H2,14,20)
InChIKeySMMXJDAPPHDQNH-UHFFFAOYSA-N
MW338.46 g/mol
LogP1.57
Rot. Bonds7

About 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3146090) has the molecular formula C13H18N6OS2 and a molecular weight of 338.46 g/mol. Its IUPAC name is 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3146090
Molecular FormulaC13H18N6OS2
Molecular Weight338.46 g/mol
Exact Mass338.10
IUPAC Name2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(CSc2nc(C)cc(C)n2)nnc1SCC(N)=O
InChIInChI=1S/C13H18N6OS2/c1-4-19-11(17-18-13(19)22-6-10(14)20)7-21-12-15-8(2)5-9(3)16-12/h5H,4,6-7H2,1-3H3,(H2,14,20)
InChIKeySMMXJDAPPHDQNH-UHFFFAOYSA-N
XLogP1.57
TPSA99.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3146090) is 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(CSc2nc(C)cc(C)n2)nnc1SCC(N)=O.
What is the InChIKey of 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is SMMXJDAPPHDQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6OS2/c1-4-19-11(17-18-13(19)22-6-10(14)20)7-21-12-15-8(2)5-9(3)16-12/h5H,4,6-7H2,1-3H3,(H2,14,20).
What are the key properties of 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 338.46 g/mol, XLogP of 1.57, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3146090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).