(2R)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(4-fluorophenyl)-2-phenylacetamide

C21H18FN5OS — CID 2082114

IUPAC(2R)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(4-fluorophenyl)-2-phenylacetamide
SMILESCc1cc(C)n2c(S[C@@H](C(=O)Nc3ccc(F)cc3)c3ccccc3)nnc2n1
InChIInChI=1S/C21H18FN5OS/c1-13-12-14(2)27-20(23-13)25-26-21(27)29-18(15-6-4-3-5-7-15)19(28)24-17-10-8-16(22)9-11-17/h3-12,18H,1-2H3,(H,24,28)/t18-/m1/s1
InChIKeyCTHXKZYOQCBQIT-GOSISDBHSA-N
MW407.47 g/mol
LogP4.35
Rot. Bonds5

About (2R)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(4-fluorophenyl)-2-phenylacetamide

(2R)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(4-fluorophenyl)-2-phenylacetamide (PubChem CID 2082114) has the molecular formula C21H18FN5OS and a molecular weight of 407.47 g/mol. Its IUPAC name is (2R)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(4-fluorophenyl)-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(4-fluorophenyl)-2-phenylacetamide
PubChem CID2082114
Molecular FormulaC21H18FN5OS
Molecular Weight407.47 g/mol
Exact Mass407.12
IUPAC Name(2R)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(4-fluorophenyl)-2-phenylacetamide
SMILESCc1cc(C)n2c(S[C@@H](C(=O)Nc3ccc(F)cc3)c3ccccc3)nnc2n1
InChIInChI=1S/C21H18FN5OS/c1-13-12-14(2)27-20(23-13)25-26-21(27)29-18(15-6-4-3-5-7-15)19(28)24-17-10-8-16(22)9-11-17/h3-12,18H,1-2H3,(H,24,28)/t18-/m1/s1
InChIKeyCTHXKZYOQCBQIT-GOSISDBHSA-N
XLogP4.35
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]-N-(4-fluorophenyl)acetamide
CID 7558837
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)-2-phenylacetamide
CID 4793006
N-(4-fluorophenyl)-2-(1-methylbenzimidazol-2-yl)sulfanyl-2-phenylacetamide
CID 3998130
(2R)-N-(4-fluorophenyl)-2-phenyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 7876820
(2R)-2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)-2-phenylacetamide
CID 7638019
(2S)-N-(4-fluorophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-2-phenylacetamide
CID 2505068
(2R)-N-(4-fluorophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-2-phenylacetamide
CID 2505071
2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-fluorophenyl)-2-phenylacetamide
CID 46484530
(2R)-N-(4-fluorophenyl)-2-phenyl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 41119066
(2S)-N-(4-fluorophenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 41141675
[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 29345725
3-[3-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
CID 46517545

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(4-fluorophenyl)-2-phenylacetamide?
The IUPAC name of (2R)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(4-fluorophenyl)-2-phenylacetamide (CID 2082114) is (2R)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(4-fluorophenyl)-2-phenylacetamide.
What is the SMILES notation for (2R)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(4-fluorophenyl)-2-phenylacetamide?
The canonical SMILES for (2R)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(4-fluorophenyl)-2-phenylacetamide is Cc1cc(C)n2c(S[C@@H](C(=O)Nc3ccc(F)cc3)c3ccccc3)nnc2n1.
What is the InChIKey of (2R)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(4-fluorophenyl)-2-phenylacetamide?
The InChIKey is CTHXKZYOQCBQIT-GOSISDBHSA-N. The full InChI is InChI=1S/C21H18FN5OS/c1-13-12-14(2)27-20(23-13)25-26-21(27)29-18(15-6-4-3-5-7-15)19(28)24-17-10-8-16(22)9-11-17/h3-12,18H,1-2H3,(H,24,28)/t18-/m1/s1.
What are the key properties of (2R)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(4-fluorophenyl)-2-phenylacetamide?
(2R)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(4-fluorophenyl)-2-phenylacetamide has a molecular weight of 407.47 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(4-fluorophenyl)-2-phenylacetamide is sourced from PubChem (CID 2082114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).