(2S)-N-(3,5-dichlorophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide

C16H15Cl2N5OS — CID 7182065

IUPAC(2S)-N-(3,5-dichlorophenyl)-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)Nc3cc(Cl)cc(Cl)c3)nc2n1
InChIInChI=1S/C16H15Cl2N5OS/c1-8-4-9(2)23-15(19-8)21-16(22-23)25-10(3)14(24)20-13-6-11(17)5-12(18)7-13/h4-7,10H,1-3H3,(H,20,24)/t10-/m0/s1
InChIKeyKZZRGUYWGDAJSD-JTQLQIEISA-N
MW396.30 g/mol
LogP4.17
Rot. Bonds4

About (2S)-N-(3,5-dichlorophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide

(2S)-N-(3,5-dichlorophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide (PubChem CID 7182065) has the molecular formula C16H15Cl2N5OS and a molecular weight of 396.30 g/mol. Its IUPAC name is (2S)-N-(3,5-dichlorophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(3,5-dichlorophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide
PubChem CID7182065
Molecular FormulaC16H15Cl2N5OS
Molecular Weight396.30 g/mol
Exact Mass395.04
IUPAC Name(2S)-N-(3,5-dichlorophenyl)-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)Nc3cc(Cl)cc(Cl)c3)nc2n1
InChIInChI=1S/C16H15Cl2N5OS/c1-8-4-9(2)23-15(19-8)21-16(22-23)25-10(3)14(24)20-13-6-11(17)5-12(18)7-13/h4-7,10H,1-3H3,(H,20,24)/t10-/m0/s1
InChIKeyKZZRGUYWGDAJSD-JTQLQIEISA-N
XLogP4.17
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.30
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-(4-chlorophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide
CID 2587110
N-(3,4-difluorophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide
CID 51234442
(2R)-N-(5-chloro-2-pyridinyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide
CID 2475372
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-(1,3-benzodioxol-5-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide
CID 2515733
(2R)-N-(2-chloro-4-fluorophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide
CID 2550475
(2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide
CID 7183336
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-(2-fluorophenyl)propanamide
CID 5161833
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide
CID 4821181
(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-(3,5-dichlorophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-N-(3,5-dichlorophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide (CID 7182065) is (2S)-N-(3,5-dichlorophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(3,5-dichlorophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(3,5-dichlorophenyl)-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)Nc3cc(Cl)cc(Cl)c3)nc2n1.
What is the InChIKey of (2S)-N-(3,5-dichlorophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide?
The InChIKey is KZZRGUYWGDAJSD-JTQLQIEISA-N. The full InChI is InChI=1S/C16H15Cl2N5OS/c1-8-4-9(2)23-15(19-8)21-16(22-23)25-10(3)14(24)20-13-6-11(17)5-12(18)7-13/h4-7,10H,1-3H3,(H,20,24)/t10-/m0/s1.
What are the key properties of (2S)-N-(3,5-dichlorophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide?
(2S)-N-(3,5-dichlorophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide has a molecular weight of 396.30 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3,5-dichlorophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 7182065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).