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

C16H14F3N5OS — CID 7183336

IUPAC(2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide
SMILESCc1cc(C)n2nc(S[C@@H](C)C(=O)Nc3ccc(F)c(F)c3F)nc2n1
InChIInChI=1S/C16H14F3N5OS/c1-7-6-8(2)24-15(20-7)22-16(23-24)26-9(3)14(25)21-11-5-4-10(17)12(18)13(11)19/h4-6,9H,1-3H3,(H,21,25)/t9-/m0/s1
InChIKeyGGGKFYYUPGNHAD-VIFPVBQESA-N
MW381.38 g/mol
LogP3.28
Rot. Bonds4

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

(2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide (PubChem CID 7183336) has the molecular formula C16H14F3N5OS and a molecular weight of 381.38 g/mol. Its IUPAC name is (2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide
PubChem CID7183336
Molecular FormulaC16H14F3N5OS
Molecular Weight381.38 g/mol
Exact Mass381.09
IUPAC Name(2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide
SMILESCc1cc(C)n2nc(S[C@@H](C)C(=O)Nc3ccc(F)c(F)c3F)nc2n1
InChIInChI=1S/C16H14F3N5OS/c1-7-6-8(2)24-15(20-7)22-16(23-24)26-9(3)14(25)21-11-5-4-10(17)12(18)13(11)19/h4-6,9H,1-3H3,(H,21,25)/t9-/m0/s1
InChIKeyGGGKFYYUPGNHAD-VIFPVBQESA-N
XLogP3.28
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-fluorophenyl)propanamide
CID 5161833
N-(3,4-difluorophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide
CID 51234442
(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)-N-(4-chlorophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide
CID 2587110
(2S)-N-(3,5-dichlorophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide
CID 7182065
(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)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 2665079
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)-1-(3,4-difluorophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propan-1-one
CID 7269543
N-cyclopropyl-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide
CID 4605105
(2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2586854

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-(2,3,4-trifluorophenyl)propanamide?
The IUPAC name of (2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide (CID 7183336) is (2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide.
What is the SMILES notation for (2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide?
The canonical SMILES for (2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide is Cc1cc(C)n2nc(S[C@@H](C)C(=O)Nc3ccc(F)c(F)c3F)nc2n1.
What is the InChIKey of (2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide?
The InChIKey is GGGKFYYUPGNHAD-VIFPVBQESA-N. The full InChI is InChI=1S/C16H14F3N5OS/c1-7-6-8(2)24-15(20-7)22-16(23-24)26-9(3)14(25)21-11-5-4-10(17)12(18)13(11)19/h4-6,9H,1-3H3,(H,21,25)/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-(2,3,4-trifluorophenyl)propanamide?
(2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide has a molecular weight of 381.38 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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-(2,3,4-trifluorophenyl)propanamide is sourced from PubChem (CID 7183336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).