N-[(1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide

C17H16Cl2N4OS2 — CID 2212899

IUPACN-[(1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide
SMILESC[C@H](NC(=O)c1cccs1)c1nnc(SCc2ccc(Cl)cc2Cl)n1C
InChIInChI=1S/C17H16Cl2N4OS2/c1-10(20-16(24)14-4-3-7-25-14)15-21-22-17(23(15)2)26-9-11-5-6-12(18)8-13(11)19/h3-8,10H,9H2,1-2H3,(H,20,24)/t10-/m0/s1
InChIKeyFANZPRFWQZKWQE-JTQLQIEISA-N
MW427.38 g/mol
LogP4.97
Rot. Bonds6

About N-[(1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide

N-[(1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide (PubChem CID 2212899) has the molecular formula C17H16Cl2N4OS2 and a molecular weight of 427.38 g/mol. Its IUPAC name is N-[(1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide
PubChem CID2212899
Molecular FormulaC17H16Cl2N4OS2
Molecular Weight427.38 g/mol
Exact Mass426.01
IUPAC NameN-[(1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide
SMILESC[C@H](NC(=O)c1cccs1)c1nnc(SCc2ccc(Cl)cc2Cl)n1C
InChIInChI=1S/C17H16Cl2N4OS2/c1-10(20-16(24)14-4-3-7-25-14)15-21-22-17(23(15)2)26-9-11-5-6-12(18)8-13(11)19/h3-8,10H,9H2,1-2H3,(H,20,24)/t10-/m0/s1
InChIKeyFANZPRFWQZKWQE-JTQLQIEISA-N
XLogP4.97
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.38
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-N-[(1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 2212623
N-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide
CID 4543888
2,4-dichloro-N-[(1R)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126357410
2,4-dichloro-N-[(1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126368871
5-methyl-N-[(1R)-1-[4-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide
CID 42538257
2,4-dichloro-N-[(1R)-1-[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126368320
N-[(1S)-1-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126155116
N-[(1S)-1-(3-chlorophenyl)ethyl]thiophene-2-carboxamide
CID 26908057
2-chloro-N-[1-[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide
CID 5237966
2,4-dichloro-N-[(1R)-1-[4-methyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 124553624
2,4-dichloro-N-[1-[4-methyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 4239808
2,4-dichloro-N-[(1S)-1-[4-methyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 124553623

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide?
The IUPAC name of N-[(1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide (CID 2212899) is N-[(1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[(1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide is C[C@H](NC(=O)c1cccs1)c1nnc(SCc2ccc(Cl)cc2Cl)n1C.
What is the InChIKey of N-[(1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide?
The InChIKey is FANZPRFWQZKWQE-JTQLQIEISA-N. The full InChI is InChI=1S/C17H16Cl2N4OS2/c1-10(20-16(24)14-4-3-7-25-14)15-21-22-17(23(15)2)26-9-11-5-6-12(18)8-13(11)19/h3-8,10H,9H2,1-2H3,(H,20,24)/t10-/m0/s1.
What are the key properties of N-[(1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide?
N-[(1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide has a molecular weight of 427.38 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 2212899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).