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

C16H24N6OS2 — CID 1429102

IUPAC2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
SMILESCC(C)N(C(=O)CSc1nnc(CSc2ncccn2)n1C)C(C)C
InChIInChI=1S/C16H24N6OS2/c1-11(2)22(12(3)4)14(23)10-25-16-20-19-13(21(16)5)9-24-15-17-7-6-8-18-15/h6-8,11-12H,9-10H2,1-5H3
InChIKeyKROJBJRWKQNCOG-UHFFFAOYSA-N
MW380.54 g/mol
LogP2.63
Rot. Bonds8

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

2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide (PubChem CID 1429102) has the molecular formula C16H24N6OS2 and a molecular weight of 380.54 g/mol. Its IUPAC name is 2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide.

Molecular Properties

Compound Name2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
PubChem CID1429102
Molecular FormulaC16H24N6OS2
Molecular Weight380.54 g/mol
Exact Mass380.15
IUPAC Name2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
SMILESCC(C)N(C(=O)CSc1nnc(CSc2ncccn2)n1C)C(C)C
InChIInChI=1S/C16H24N6OS2/c1-11(2)22(12(3)4)14(23)10-25-16-20-19-13(21(16)5)9-24-15-17-7-6-8-18-15/h6-8,11-12H,9-10H2,1-5H3
InChIKeyKROJBJRWKQNCOG-UHFFFAOYSA-N
XLogP2.63
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide?
The IUPAC name of 2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide (CID 1429102) is 2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide.
What is the SMILES notation for 2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide?
The canonical SMILES for 2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide is CC(C)N(C(=O)CSc1nnc(CSc2ncccn2)n1C)C(C)C.
What is the InChIKey of 2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide?
The InChIKey is KROJBJRWKQNCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6OS2/c1-11(2)22(12(3)4)14(23)10-25-16-20-19-13(21(16)5)9-24-15-17-7-6-8-18-15/h6-8,11-12H,9-10H2,1-5H3.
What are the key properties of 2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide?
2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide has a molecular weight of 380.54 g/mol, XLogP of 2.63, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide is sourced from PubChem (CID 1429102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).