(2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethyl-2-phenylacetamide

C12H15N5OS — CID 7698044

IUPAC(2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethyl-2-phenylacetamide
SMILESCN(C)C(=O)[C@H](Sc1n[nH]c(N)n1)c1ccccc1
InChIInChI=1S/C12H15N5OS/c1-17(2)10(18)9(8-6-4-3-5-7-8)19-12-14-11(13)15-16-12/h3-7,9H,1-2H3,(H3,13,14,15,16)/t9-/m1/s1
InChIKeyRICXDFMRIHIMGD-SECBINFHSA-N
MW277.35 g/mol
LogP1.31
Rot. Bonds4

About (2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethyl-2-phenylacetamide

(2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethyl-2-phenylacetamide (PubChem CID 7698044) has the molecular formula C12H15N5OS and a molecular weight of 277.35 g/mol. Its IUPAC name is (2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethyl-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethyl-2-phenylacetamide
PubChem CID7698044
Molecular FormulaC12H15N5OS
Molecular Weight277.35 g/mol
Exact Mass277.10
IUPAC Name(2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethyl-2-phenylacetamide
SMILESCN(C)C(=O)[C@H](Sc1n[nH]c(N)n1)c1ccccc1
InChIInChI=1S/C12H15N5OS/c1-17(2)10(18)9(8-6-4-3-5-7-8)19-12-14-11(13)15-16-12/h3-7,9H,1-2H3,(H3,13,14,15,16)/t9-/m1/s1
InChIKeyRICXDFMRIHIMGD-SECBINFHSA-N
XLogP1.31
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethyl-2-phenylacetamide
CID 51318159
N,N-dimethyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 17475506
(2S)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide
CID 7716064
(2S)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N,N-dimethyl-2-phenylacetamide
CID 41250875
(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpropan-1-one
CID 7730857
(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1,2-bis(4-methylphenyl)ethanone
CID 2640722
(2S)-2-[[5-[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide
CID 27765782
(2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 8010932
2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N,N-dimethyl-2-phenylacetamide
CID 18199150
(2S)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethyl-2-phenylacetamide
CID 30135766
N,N-dimethyl-2-phenyl-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide
CID 42895535
(2R)-N,N-dimethyl-2-phenyl-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
CID 51952099

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethyl-2-phenylacetamide?
The IUPAC name of (2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethyl-2-phenylacetamide (CID 7698044) is (2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethyl-2-phenylacetamide.
What is the SMILES notation for (2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethyl-2-phenylacetamide?
The canonical SMILES for (2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethyl-2-phenylacetamide is CN(C)C(=O)[C@H](Sc1n[nH]c(N)n1)c1ccccc1.
What is the InChIKey of (2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethyl-2-phenylacetamide?
The InChIKey is RICXDFMRIHIMGD-SECBINFHSA-N. The full InChI is InChI=1S/C12H15N5OS/c1-17(2)10(18)9(8-6-4-3-5-7-8)19-12-14-11(13)15-16-12/h3-7,9H,1-2H3,(H3,13,14,15,16)/t9-/m1/s1.
What are the key properties of (2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethyl-2-phenylacetamide?
(2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethyl-2-phenylacetamide has a molecular weight of 277.35 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethyl-2-phenylacetamide is sourced from PubChem (CID 7698044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).