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

C16H16ClN5OS — CID 2587110

IUPAC(2S)-N-(4-chlorophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide
SMILESCc1cc(C)n2nc(S[C@@H](C)C(=O)Nc3ccc(Cl)cc3)nc2n1
InChIInChI=1S/C16H16ClN5OS/c1-9-8-10(2)22-15(18-9)20-16(21-22)24-11(3)14(23)19-13-6-4-12(17)5-7-13/h4-8,11H,1-3H3,(H,19,23)/t11-/m0/s1
InChIKeyFEFWSPZUUFFXCY-NSHDSACASA-N
MW361.86 g/mol
LogP3.51
Rot. Bonds4

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

(2S)-N-(4-chlorophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide (PubChem CID 2587110) has the molecular formula C16H16ClN5OS and a molecular weight of 361.86 g/mol. Its IUPAC name is (2S)-N-(4-chlorophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(4-chlorophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide
PubChem CID2587110
Molecular FormulaC16H16ClN5OS
Molecular Weight361.86 g/mol
Exact Mass361.08
IUPAC Name(2S)-N-(4-chlorophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide
SMILESCc1cc(C)n2nc(S[C@@H](C)C(=O)Nc3ccc(Cl)cc3)nc2n1
InChIInChI=1S/C16H16ClN5OS/c1-9-8-10(2)22-15(18-9)20-16(21-22)24-11(3)14(23)19-13-6-4-12(17)5-7-13/h4-8,11H,1-3H3,(H,19,23)/t11-/m0/s1
InChIKeyFEFWSPZUUFFXCY-NSHDSACASA-N
XLogP3.51
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.86
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(4-ethylphenyl)propanamide
CID 4821018
(2R)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 7183339
(2R)-N-(5-chloro-2-pyridinyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide
CID 2475372
(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
(2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide
CID 7183336
(2R)-N-(4-chlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanamide
CID 975208
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-fluorophenyl)propanamide
CID 5161833
(2R)-N-(2-chloro-4-fluorophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide
CID 2550475
N-cyclopropyl-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide
CID 4605105
(2R)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 2665079

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-chlorophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-N-(4-chlorophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide (CID 2587110) is (2S)-N-(4-chlorophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(4-chlorophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(4-chlorophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide is Cc1cc(C)n2nc(S[C@@H](C)C(=O)Nc3ccc(Cl)cc3)nc2n1.
What is the InChIKey of (2S)-N-(4-chlorophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide?
The InChIKey is FEFWSPZUUFFXCY-NSHDSACASA-N. The full InChI is InChI=1S/C16H16ClN5OS/c1-9-8-10(2)22-15(18-9)20-16(21-22)24-11(3)14(23)19-13-6-4-12(17)5-7-13/h4-8,11H,1-3H3,(H,19,23)/t11-/m0/s1.
What are the key properties of (2S)-N-(4-chlorophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide?
(2S)-N-(4-chlorophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide has a molecular weight of 361.86 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-chlorophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 2587110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).