3-[(1S)-1-(2-chlorophenyl)ethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-amine

C14H13ClN4OS — CID 7638246

IUPAC3-[(1S)-1-(2-chlorophenyl)ethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-amine
SMILESC[C@H](Sc1nnc(-c2ccco2)n1N)c1ccccc1Cl
InChIInChI=1S/C14H13ClN4OS/c1-9(10-5-2-3-6-11(10)15)21-14-18-17-13(19(14)16)12-7-4-8-20-12/h2-9H,16H2,1H3/t9-/m0/s1
InChIKeyXDWUXXQCCCUTBN-VIFPVBQESA-N
MW320.81 g/mol
LogP3.76
Rot. Bonds4

About 3-[(1S)-1-(2-chlorophenyl)ethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-amine

3-[(1S)-1-(2-chlorophenyl)ethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-amine (PubChem CID 7638246) has the molecular formula C14H13ClN4OS and a molecular weight of 320.81 g/mol. Its IUPAC name is 3-[(1S)-1-(2-chlorophenyl)ethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(1S)-1-(2-chlorophenyl)ethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-amine
PubChem CID7638246
Molecular FormulaC14H13ClN4OS
Molecular Weight320.81 g/mol
Exact Mass320.05
IUPAC Name3-[(1S)-1-(2-chlorophenyl)ethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-amine
SMILESC[C@H](Sc1nnc(-c2ccco2)n1N)c1ccccc1Cl
InChIInChI=1S/C14H13ClN4OS/c1-9(10-5-2-3-6-11(10)15)21-14-18-17-13(19(14)16)12-7-4-8-20-12/h2-9H,16H2,1H3/t9-/m0/s1
InChIKeyXDWUXXQCCCUTBN-VIFPVBQESA-N
XLogP3.76
TPSA69.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.81
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(1R)-1-(2-chlorophenyl)ethyl]sulfanyl-5-(4-methylphenyl)-1,2,4-triazol-4-amine
CID 8025445
3-[1-(2-chlorophenyl)ethylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine
CID 4825071
(2S)-2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7273286
(2S)-2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)propanamide
CID 8547388
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)propanamide
CID 51235101
3-(furan-2-yl)-5-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,2,4-triazol-4-amine
CID 46567685
2-[1-(2-chlorophenyl)ethylsulfanyl]-5-(furan-2-yl)-1,3,4-oxadiazole
CID 4795022
3-[1-(2-chlorophenyl)ethylsulfanyl]-4-methyl-5-(4-methylphenyl)-1,2,4-triazole
CID 16518810
3-[(1R)-1-(2-chlorophenyl)ethyl]sulfanyl-4,5-diphenyl-1,2,4-triazole
CID 7841267
(2R)-2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)propanamide
CID 7638077
(2S)-2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 7638118
3-[(1S)-1-(2-chlorophenyl)ethyl]sulfanyl-1,2,4-triazol-4-amine
CID 7405377

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(2-chlorophenyl)ethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(1S)-1-(2-chlorophenyl)ethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-amine (CID 7638246) is 3-[(1S)-1-(2-chlorophenyl)ethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(1S)-1-(2-chlorophenyl)ethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(1S)-1-(2-chlorophenyl)ethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-amine is C[C@H](Sc1nnc(-c2ccco2)n1N)c1ccccc1Cl.
What is the InChIKey of 3-[(1S)-1-(2-chlorophenyl)ethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-amine?
The InChIKey is XDWUXXQCCCUTBN-VIFPVBQESA-N. The full InChI is InChI=1S/C14H13ClN4OS/c1-9(10-5-2-3-6-11(10)15)21-14-18-17-13(19(14)16)12-7-4-8-20-12/h2-9H,16H2,1H3/t9-/m0/s1.
What are the key properties of 3-[(1S)-1-(2-chlorophenyl)ethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-amine?
3-[(1S)-1-(2-chlorophenyl)ethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-amine has a molecular weight of 320.81 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(2-chlorophenyl)ethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 7638246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).