2-[[4-amino-5-[(1R)-1-(2-chlorophenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide

C16H22ClN5OS2 — CID 31237411

IUPAC2-[[4-amino-5-[(1R)-1-(2-chlorophenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1nnc(S[C@H](C)c2ccccc2Cl)n1N
InChIInChI=1S/C16H22ClN5OS2/c1-4-21(5-2)14(23)10-24-15-19-20-16(22(15)18)25-11(3)12-8-6-7-9-13(12)17/h6-9,11H,4-5,10,18H2,1-3H3/t11-/m1/s1
InChIKeyHGQPOIVATMFTNO-LLVKDONJSA-N
MW399.97 g/mol
LogP3.46
Rot. Bonds8

About 2-[[4-amino-5-[(1R)-1-(2-chlorophenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide

2-[[4-amino-5-[(1R)-1-(2-chlorophenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide (PubChem CID 31237411) has the molecular formula C16H22ClN5OS2 and a molecular weight of 399.97 g/mol. Its IUPAC name is 2-[[4-amino-5-[(1R)-1-(2-chlorophenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[[4-amino-5-[(1R)-1-(2-chlorophenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
PubChem CID31237411
Molecular FormulaC16H22ClN5OS2
Molecular Weight399.97 g/mol
Exact Mass399.10
IUPAC Name2-[[4-amino-5-[(1R)-1-(2-chlorophenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1nnc(S[C@H](C)c2ccccc2Cl)n1N
InChIInChI=1S/C16H22ClN5OS2/c1-4-21(5-2)14(23)10-24-15-19-20-16(22(15)18)25-11(3)12-8-6-7-9-13(12)17/h6-9,11H,4-5,10,18H2,1-3H3/t11-/m1/s1
InChIKeyHGQPOIVATMFTNO-LLVKDONJSA-N
XLogP3.46
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.97
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[4-amino-5-[(1R)-1-(2-chlorophenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide with MolForge

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Related Compounds

2-[[4-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutyl)propanamide
CID 55366326
2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide
CID 7184052
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 4039533
2-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 42741487
3-[(1R)-1-(2-chlorophenyl)ethyl]sulfanyl-5-(4-methylphenyl)-1,2,4-triazol-4-amine
CID 8025445
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide
CID 7845315
3-[(1S)-1-(2-chlorophenyl)ethyl]sulfanyl-1,2,4-triazol-4-amine
CID 7405377
2-[[4-amino-5-(2-bromoprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 47357051
3-[(1S)-1-(2-chlorophenyl)ethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-amine
CID 7638246
2-[[4-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 7880509
2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide
CID 7183710
2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 7149655

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[(1R)-1-(2-chlorophenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide?
The IUPAC name of 2-[[4-amino-5-[(1R)-1-(2-chlorophenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide (CID 31237411) is 2-[[4-amino-5-[(1R)-1-(2-chlorophenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[[4-amino-5-[(1R)-1-(2-chlorophenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide?
The canonical SMILES for 2-[[4-amino-5-[(1R)-1-(2-chlorophenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide is CCN(CC)C(=O)CSc1nnc(S[C@H](C)c2ccccc2Cl)n1N.
What is the InChIKey of 2-[[4-amino-5-[(1R)-1-(2-chlorophenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide?
The InChIKey is HGQPOIVATMFTNO-LLVKDONJSA-N. The full InChI is InChI=1S/C16H22ClN5OS2/c1-4-21(5-2)14(23)10-24-15-19-20-16(22(15)18)25-11(3)12-8-6-7-9-13(12)17/h6-9,11H,4-5,10,18H2,1-3H3/t11-/m1/s1.
What are the key properties of 2-[[4-amino-5-[(1R)-1-(2-chlorophenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide?
2-[[4-amino-5-[(1R)-1-(2-chlorophenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide has a molecular weight of 399.97 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-[(1R)-1-(2-chlorophenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide is sourced from PubChem (CID 31237411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).