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

C13H18N6O2S — CID 2530649

IUPAC(2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(ethylcarbamoyl)propanamide
SMILESCCNC(=O)NC(=O)[C@H](C)Sc1nc2nc(C)cc(C)n2n1
InChIInChI=1S/C13H18N6O2S/c1-5-14-12(21)16-10(20)9(4)22-13-17-11-15-7(2)6-8(3)19(11)18-13/h6,9H,5H2,1-4H3,(H2,14,16,20,21)/t9-/m0/s1
InChIKeyJYQBCCOUOOKOTE-VIFPVBQESA-N
MW322.39 g/mol
LogP1.07
Rot. Bonds4

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

(2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(ethylcarbamoyl)propanamide (PubChem CID 2530649) has the molecular formula C13H18N6O2S and a molecular weight of 322.39 g/mol. Its IUPAC name is (2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(ethylcarbamoyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(ethylcarbamoyl)propanamide
PubChem CID2530649
Molecular FormulaC13H18N6O2S
Molecular Weight322.39 g/mol
Exact Mass322.12
IUPAC Name(2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(ethylcarbamoyl)propanamide
SMILESCCNC(=O)NC(=O)[C@H](C)Sc1nc2nc(C)cc(C)n2n1
InChIInChI=1S/C13H18N6O2S/c1-5-14-12(21)16-10(20)9(4)22-13-17-11-15-7(2)6-8(3)19(11)18-13/h6,9H,5H2,1-4H3,(H2,14,16,20,21)/t9-/m0/s1
InChIKeyJYQBCCOUOOKOTE-VIFPVBQESA-N
XLogP1.07
TPSA101.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-N-benzyl-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide
CID 2437993
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
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide
CID 4821181
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(furan-2-ylmethyl)propanamide
CID 2997808
(2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(furan-2-ylmethyl)propanamide
CID 2093980
(2S)-N-(3,5-dichlorophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide
CID 7182065
(2S)-N-(4-chlorophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide
CID 2587110
(2R)-N-(ethylcarbamoyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanamide
CID 40853802
N-(3,4-difluorophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide
CID 51234442
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-fluorophenyl)propanamide
CID 5161833
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 4783745

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-(ethylcarbamoyl)propanamide?
The IUPAC name of (2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(ethylcarbamoyl)propanamide (CID 2530649) is (2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(ethylcarbamoyl)propanamide.
What is the SMILES notation for (2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(ethylcarbamoyl)propanamide?
The canonical SMILES for (2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(ethylcarbamoyl)propanamide is CCNC(=O)NC(=O)[C@H](C)Sc1nc2nc(C)cc(C)n2n1.
What is the InChIKey of (2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(ethylcarbamoyl)propanamide?
The InChIKey is JYQBCCOUOOKOTE-VIFPVBQESA-N. The full InChI is InChI=1S/C13H18N6O2S/c1-5-14-12(21)16-10(20)9(4)22-13-17-11-15-7(2)6-8(3)19(11)18-13/h6,9H,5H2,1-4H3,(H2,14,16,20,21)/t9-/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-(ethylcarbamoyl)propanamide?
(2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(ethylcarbamoyl)propanamide has a molecular weight of 322.39 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 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-(ethylcarbamoyl)propanamide is sourced from PubChem (CID 2530649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).