3-[(1R)-1-(2-chlorophenyl)ethyl]sulfanyl-5-(4-methylphenyl)-1,2,4-triazol-4-amine

C17H17ClN4S — CID 8025445

IUPAC3-[(1R)-1-(2-chlorophenyl)ethyl]sulfanyl-5-(4-methylphenyl)-1,2,4-triazol-4-amine
SMILESCc1ccc(-c2nnc(S[C@H](C)c3ccccc3Cl)n2N)cc1
InChIInChI=1S/C17H17ClN4S/c1-11-7-9-13(10-8-11)16-20-21-17(22(16)19)23-12(2)14-5-3-4-6-15(14)18/h3-10,12H,19H2,1-2H3/t12-/m1/s1
InChIKeyPXYDTDZXMIQDRS-GFCCVEGCSA-N
MW344.87 g/mol
LogP4.47
Rot. Bonds4

About 3-[(1R)-1-(2-chlorophenyl)ethyl]sulfanyl-5-(4-methylphenyl)-1,2,4-triazol-4-amine

3-[(1R)-1-(2-chlorophenyl)ethyl]sulfanyl-5-(4-methylphenyl)-1,2,4-triazol-4-amine (PubChem CID 8025445) has the molecular formula C17H17ClN4S and a molecular weight of 344.87 g/mol. Its IUPAC name is 3-[(1R)-1-(2-chlorophenyl)ethyl]sulfanyl-5-(4-methylphenyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(1R)-1-(2-chlorophenyl)ethyl]sulfanyl-5-(4-methylphenyl)-1,2,4-triazol-4-amine
PubChem CID8025445
Molecular FormulaC17H17ClN4S
Molecular Weight344.87 g/mol
Exact Mass344.09
IUPAC Name3-[(1R)-1-(2-chlorophenyl)ethyl]sulfanyl-5-(4-methylphenyl)-1,2,4-triazol-4-amine
SMILESCc1ccc(-c2nnc(S[C@H](C)c3ccccc3Cl)n2N)cc1
InChIInChI=1S/C17H17ClN4S/c1-11-7-9-13(10-8-11)16-20-21-17(22(16)19)23-12(2)14-5-3-4-6-15(14)18/h3-10,12H,19H2,1-2H3/t12-/m1/s1
InChIKeyPXYDTDZXMIQDRS-GFCCVEGCSA-N
XLogP4.47
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.87
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-(2-chlorophenyl)ethylsulfanyl]-4-methyl-5-(4-methylphenyl)-1,2,4-triazole
CID 16518810
3-(4-methylphenyl)-5-[(1S)-1-phenylethyl]sulfanyl-1,2,4-triazol-4-amine
CID 7987438
3-[(1S)-1-(2-chlorophenyl)ethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-amine
CID 7638246
3-[1-(2-chlorophenyl)ethylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine
CID 4825071
3-[(1R)-1-(2-chlorophenyl)ethyl]sulfanyl-4,5-diphenyl-1,2,4-triazole
CID 7841267
3-(4-chlorophenyl)-5-[1-(2-chlorophenyl)ethylsulfanyl]-4-ethyl-1,2,4-triazole
CID 18292838
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-(2-chlorophenyl)ethyl]acetamide
CID 7863483
3-[(1S)-1-(2-chlorophenyl)ethyl]sulfanyl-1,2,4-triazol-4-amine
CID 7405377
2-[[4-amino-5-[(1R)-1-(2-chlorophenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 31237411
1-(4-chlorophenyl)-5-[(1R)-1-(2-chlorophenyl)ethyl]sulfanyltetrazole
CID 7856922
5-[(1R)-1-(2-chlorophenyl)ethyl]sulfanyl-1-(3,4-dimethylphenyl)tetrazole
CID 7534712
3-(4-methylphenyl)-5-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,2,4-triazol-4-amine
CID 46604393

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(2-chlorophenyl)ethyl]sulfanyl-5-(4-methylphenyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(1R)-1-(2-chlorophenyl)ethyl]sulfanyl-5-(4-methylphenyl)-1,2,4-triazol-4-amine (CID 8025445) is 3-[(1R)-1-(2-chlorophenyl)ethyl]sulfanyl-5-(4-methylphenyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(1R)-1-(2-chlorophenyl)ethyl]sulfanyl-5-(4-methylphenyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(1R)-1-(2-chlorophenyl)ethyl]sulfanyl-5-(4-methylphenyl)-1,2,4-triazol-4-amine is Cc1ccc(-c2nnc(S[C@H](C)c3ccccc3Cl)n2N)cc1.
What is the InChIKey of 3-[(1R)-1-(2-chlorophenyl)ethyl]sulfanyl-5-(4-methylphenyl)-1,2,4-triazol-4-amine?
The InChIKey is PXYDTDZXMIQDRS-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H17ClN4S/c1-11-7-9-13(10-8-11)16-20-21-17(22(16)19)23-12(2)14-5-3-4-6-15(14)18/h3-10,12H,19H2,1-2H3/t12-/m1/s1.
What are the key properties of 3-[(1R)-1-(2-chlorophenyl)ethyl]sulfanyl-5-(4-methylphenyl)-1,2,4-triazol-4-amine?
3-[(1R)-1-(2-chlorophenyl)ethyl]sulfanyl-5-(4-methylphenyl)-1,2,4-triazol-4-amine has a molecular weight of 344.87 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(2-chlorophenyl)ethyl]sulfanyl-5-(4-methylphenyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 8025445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).