2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-propan-2-ylpropanamide

C13H19N5OS — CID 46480365

IUPAC2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-propan-2-ylpropanamide
SMILESCc1cc2nnc(SC(C)C(=O)NC(C)C)n2c(C)n1
InChIInChI=1S/C13H19N5OS/c1-7(2)14-12(19)9(4)20-13-17-16-11-6-8(3)15-10(5)18(11)13/h6-7,9H,1-5H3,(H,14,19)
InChIKeyLTHABAVLJSWXAC-UHFFFAOYSA-N
MW293.40 g/mol
LogP1.75
Rot. Bonds4

About 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-propan-2-ylpropanamide

2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-propan-2-ylpropanamide (PubChem CID 46480365) has the molecular formula C13H19N5OS and a molecular weight of 293.40 g/mol. Its IUPAC name is 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-propan-2-ylpropanamide
PubChem CID46480365
Molecular FormulaC13H19N5OS
Molecular Weight293.40 g/mol
Exact Mass293.13
IUPAC Name2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-propan-2-ylpropanamide
SMILESCc1cc2nnc(SC(C)C(=O)NC(C)C)n2c(C)n1
InChIInChI=1S/C13H19N5OS/c1-7(2)14-12(19)9(4)20-13-17-16-11-6-8(3)15-10(5)18(11)13/h6-7,9H,1-5H3,(H,14,19)
InChIKeyLTHABAVLJSWXAC-UHFFFAOYSA-N
XLogP1.75
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.40
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-(ethylcarbamoyl)propanamide
CID 42960229
2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 46435734
ethyl 2-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]propanoylamino]-5-phenylthiophene-3-carboxylate
CID 55665150
methyl (2R)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]hexanoate
CID 95636275
(2R)-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 40719534
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 18278487
(2R)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 9456065
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 18292665
N-ethyl-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
CID 18199075
N-[4-(dimethylamino)phenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]acetamide
CID 55665242
N-propan-2-yl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46811246
(2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-methylphenyl)propan-1-one
CID 2086101

Frequently Asked Questions

What is the IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-propan-2-ylpropanamide?
The IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-propan-2-ylpropanamide (CID 46480365) is 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-propan-2-ylpropanamide.
What is the SMILES notation for 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-propan-2-ylpropanamide?
The canonical SMILES for 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-propan-2-ylpropanamide is Cc1cc2nnc(SC(C)C(=O)NC(C)C)n2c(C)n1.
What is the InChIKey of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-propan-2-ylpropanamide?
The InChIKey is LTHABAVLJSWXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5OS/c1-7(2)14-12(19)9(4)20-13-17-16-11-6-8(3)15-10(5)18(11)13/h6-7,9H,1-5H3,(H,14,19).
What are the key properties of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-propan-2-ylpropanamide?
2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-propan-2-ylpropanamide has a molecular weight of 293.40 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-propan-2-ylpropanamide is sourced from PubChem (CID 46480365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).