(2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(furan-2-ylmethyl)propanamide

C15H17N5O2S — CID 2093980

IUPAC(2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(furan-2-ylmethyl)propanamide
SMILESCc1cc(C)n2nc(S[C@@H](C)C(=O)NCc3ccco3)nc2n1
InChIInChI=1S/C15H17N5O2S/c1-9-7-10(2)20-14(17-9)18-15(19-20)23-11(3)13(21)16-8-12-5-4-6-22-12/h4-7,11H,8H2,1-3H3,(H,16,21)/t11-/m0/s1
InChIKeyLAJQBQWYTYFHKO-NSHDSACASA-N
MW331.40 g/mol
LogP2.13
Rot. Bonds5

About (2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(furan-2-ylmethyl)propanamide

(2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(furan-2-ylmethyl)propanamide (PubChem CID 2093980) has the molecular formula C15H17N5O2S and a molecular weight of 331.40 g/mol. Its IUPAC name is (2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(furan-2-ylmethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(furan-2-ylmethyl)propanamide
PubChem CID2093980
Molecular FormulaC15H17N5O2S
Molecular Weight331.40 g/mol
Exact Mass331.11
IUPAC Name(2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(furan-2-ylmethyl)propanamide
SMILESCc1cc(C)n2nc(S[C@@H](C)C(=O)NCc3ccco3)nc2n1
InChIInChI=1S/C15H17N5O2S/c1-9-7-10(2)20-14(17-9)18-15(19-20)23-11(3)13(21)16-8-12-5-4-6-22-12/h4-7,11H,8H2,1-3H3,(H,16,21)/t11-/m0/s1
InChIKeyLAJQBQWYTYFHKO-NSHDSACASA-N
XLogP2.13
TPSA85.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(furan-2-ylmethyl)propanamide
CID 2997808
(2R)-N-benzyl-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide
CID 2437993
(2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]propan-1-one
CID 2524242
(2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(ethylcarbamoyl)propanamide
CID 2530649
N-cyclopropyl-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide
CID 4605105
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(4-ethylphenyl)propanamide
CID 4821018
(2S)-N-(4-chlorophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide
CID 2587110
[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetate
CID 55665693
(2R)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 2587051
(2S)-N-(3,5-dichlorophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide
CID 7182065
N-(3,4-difluorophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide
CID 51234442
(2R)-N-(1,3-benzodioxol-5-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide
CID 2515733

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(furan-2-ylmethyl)propanamide?
The IUPAC name of (2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(furan-2-ylmethyl)propanamide (CID 2093980) is (2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(furan-2-ylmethyl)propanamide.
What is the SMILES notation for (2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(furan-2-ylmethyl)propanamide?
The canonical SMILES for (2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(furan-2-ylmethyl)propanamide is Cc1cc(C)n2nc(S[C@@H](C)C(=O)NCc3ccco3)nc2n1.
What is the InChIKey of (2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(furan-2-ylmethyl)propanamide?
The InChIKey is LAJQBQWYTYFHKO-NSHDSACASA-N. The full InChI is InChI=1S/C15H17N5O2S/c1-9-7-10(2)20-14(17-9)18-15(19-20)23-11(3)13(21)16-8-12-5-4-6-22-12/h4-7,11H,8H2,1-3H3,(H,16,21)/t11-/m0/s1.
What are the key properties of (2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(furan-2-ylmethyl)propanamide?
(2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(furan-2-ylmethyl)propanamide has a molecular weight of 331.40 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(furan-2-ylmethyl)propanamide is sourced from PubChem (CID 2093980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).