2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(4-cyano-1-methylpyrazol-5-yl)butanamide

C18H19ClN8OS — CID 46306059

IUPAC2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(4-cyano-1-methylpyrazol-5-yl)butanamide
SMILESCCC(C(=O)Nc1c(C#N)cnn1C)n1c(N)nnc1SCc1ccccc1Cl
InChIInChI=1S/C18H19ClN8OS/c1-3-14(16(28)23-15-12(8-20)9-22-26(15)2)27-17(21)24-25-18(27)29-10-11-6-4-5-7-13(11)19/h4-7,9,14H,3,10H2,1-2H3,(H2,21,24)(H,23,28)
InChIKeyPQPVLHQGRZRXDM-UHFFFAOYSA-N
MW430.93 g/mol
LogP3.00
Rot. Bonds7

About 2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(4-cyano-1-methylpyrazol-5-yl)butanamide

2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(4-cyano-1-methylpyrazol-5-yl)butanamide (PubChem CID 46306059) has the molecular formula C18H19ClN8OS and a molecular weight of 430.93 g/mol. Its IUPAC name is 2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(4-cyano-1-methylpyrazol-5-yl)butanamide.

Molecular Properties

Compound Name2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(4-cyano-1-methylpyrazol-5-yl)butanamide
PubChem CID46306059
Molecular FormulaC18H19ClN8OS
Molecular Weight430.93 g/mol
Exact Mass430.11
IUPAC Name2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(4-cyano-1-methylpyrazol-5-yl)butanamide
SMILESCCC(C(=O)Nc1c(C#N)cnn1C)n1c(N)nnc1SCc1ccccc1Cl
InChIInChI=1S/C18H19ClN8OS/c1-3-14(16(28)23-15-12(8-20)9-22-26(15)2)27-17(21)24-25-18(27)29-10-11-6-4-5-7-13(11)19/h4-7,9,14H,3,10H2,1-2H3,(H2,21,24)(H,23,28)
InChIKeyPQPVLHQGRZRXDM-UHFFFAOYSA-N
XLogP3.00
TPSA127.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.93
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(3,4-dichlorophenyl)butanamide
CID 46306035
2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide
CID 46306108
2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(4-phenoxyphenyl)butanamide
CID 46306045
2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(1,3-thiazol-2-yl)butanamide
CID 46306076
2-[3-amino-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]-N-(4-cyano-1-methylpyrazol-5-yl)propanamide
CID 46305642
diethyl 2-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]butanoylamino]-5-methylfuran-3,4-dicarboxylate
CID 46306116
2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(4-morpholin-4-ylsulfonylphenyl)butanamide
CID 46306058
ethyl 4-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]propanoylamino]benzoate
CID 46306002
2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-N-(2-propan-2-ylphenyl)butanamide
CID 46305853
2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 46305995
2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-N-(3-chloro-4-methoxyphenyl)butanamide
CID 46305865
ethyl 2-[[5-amino-4-[1-[(4-cyano-1-phenylpyrazol-5-yl)amino]-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46306458

Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(4-cyano-1-methylpyrazol-5-yl)butanamide?
The IUPAC name of 2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(4-cyano-1-methylpyrazol-5-yl)butanamide (CID 46306059) is 2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(4-cyano-1-methylpyrazol-5-yl)butanamide.
What is the SMILES notation for 2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(4-cyano-1-methylpyrazol-5-yl)butanamide?
The canonical SMILES for 2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(4-cyano-1-methylpyrazol-5-yl)butanamide is CCC(C(=O)Nc1c(C#N)cnn1C)n1c(N)nnc1SCc1ccccc1Cl.
What is the InChIKey of 2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(4-cyano-1-methylpyrazol-5-yl)butanamide?
The InChIKey is PQPVLHQGRZRXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN8OS/c1-3-14(16(28)23-15-12(8-20)9-22-26(15)2)27-17(21)24-25-18(27)29-10-11-6-4-5-7-13(11)19/h4-7,9,14H,3,10H2,1-2H3,(H2,21,24)(H,23,28).
What are the key properties of 2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(4-cyano-1-methylpyrazol-5-yl)butanamide?
2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(4-cyano-1-methylpyrazol-5-yl)butanamide has a molecular weight of 430.93 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(4-cyano-1-methylpyrazol-5-yl)butanamide is sourced from PubChem (CID 46306059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).