(2S)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethyl-2-phenylacetamide

C17H22N4OS — CID 30135766

IUPAC(2S)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethyl-2-phenylacetamide
SMILESCCN(CC)C(=O)[C@@H](Sc1n[nH]c(C2CC2)n1)c1ccccc1
InChIInChI=1S/C17H22N4OS/c1-3-21(4-2)16(22)14(12-8-6-5-7-9-12)23-17-18-15(19-20-17)13-10-11-13/h5-9,13-14H,3-4,10-11H2,1-2H3,(H,18,19,20)/t14-/m0/s1
InChIKeyLATTULGRMAQUOQ-AWEZNQCLSA-N
MW330.46 g/mol
LogP3.38
Rot. Bonds7

About (2S)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethyl-2-phenylacetamide

(2S)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethyl-2-phenylacetamide (PubChem CID 30135766) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is (2S)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethyl-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethyl-2-phenylacetamide
PubChem CID30135766
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC Name(2S)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethyl-2-phenylacetamide
SMILESCCN(CC)C(=O)[C@@H](Sc1n[nH]c(C2CC2)n1)c1ccccc1
InChIInChI=1S/C17H22N4OS/c1-3-21(4-2)16(22)14(12-8-6-5-7-9-12)23-17-18-15(19-20-17)13-10-11-13/h5-9,13-14H,3-4,10-11H2,1-2H3,(H,18,19,20)/t14-/m0/s1
InChIKeyLATTULGRMAQUOQ-AWEZNQCLSA-N
XLogP3.38
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethyl-2-phenylacetamide with MolForge

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Related Compounds

(2R)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethyl-2-phenylacetamide
CID 39967204
(2S)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethyl-2-phenylacetamide
CID 39967203
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethyl-2-phenylacetamide
CID 51318159
2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylbutanamide
CID 18158323
(2R)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethyl-2-phenylacetamide
CID 8515312
(2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethyl-2-phenylacetamide
CID 7698044
2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2-diphenylethyl)acetamide
CID 18141065
ethyl 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 110190021
N-cyclopropyl-2-phenyl-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 18134304
5-cyclopropyl-3-(1-phenylpropyl)-1H-1,2,4-triazole
CID 61336942
N,N-diethyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 46825227
N-[2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-N-methylaniline
CID 71970020

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethyl-2-phenylacetamide?
The IUPAC name of (2S)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethyl-2-phenylacetamide (CID 30135766) is (2S)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethyl-2-phenylacetamide.
What is the SMILES notation for (2S)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethyl-2-phenylacetamide?
The canonical SMILES for (2S)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethyl-2-phenylacetamide is CCN(CC)C(=O)[C@@H](Sc1n[nH]c(C2CC2)n1)c1ccccc1.
What is the InChIKey of (2S)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethyl-2-phenylacetamide?
The InChIKey is LATTULGRMAQUOQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-3-21(4-2)16(22)14(12-8-6-5-7-9-12)23-17-18-15(19-20-17)13-10-11-13/h5-9,13-14H,3-4,10-11H2,1-2H3,(H,18,19,20)/t14-/m0/s1.
What are the key properties of (2S)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethyl-2-phenylacetamide?
(2S)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethyl-2-phenylacetamide has a molecular weight of 330.46 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethyl-2-phenylacetamide is sourced from PubChem (CID 30135766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).