N-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-(methylamino)butanamide

C14H18ClN5OS — CID 119760632

IUPACN-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-(methylamino)butanamide
SMILESCNCCCC(=O)Nc1ccc(Sc2nncn2C)c(Cl)c1
InChIInChI=1S/C14H18ClN5OS/c1-16-7-3-4-13(21)18-10-5-6-12(11(15)8-10)22-14-19-17-9-20(14)2/h5-6,8-9,16H,3-4,7H2,1-2H3,(H,18,21)
InChIKeyFZHMFSZASKNLRG-UHFFFAOYSA-N
MW339.85 g/mol
LogP2.56
Rot. Bonds7

About N-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-(methylamino)butanamide

N-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-(methylamino)butanamide (PubChem CID 119760632) has the molecular formula C14H18ClN5OS and a molecular weight of 339.85 g/mol. Its IUPAC name is N-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-(methylamino)butanamide.

Molecular Properties

Compound NameN-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-(methylamino)butanamide
PubChem CID119760632
Molecular FormulaC14H18ClN5OS
Molecular Weight339.85 g/mol
Exact Mass339.09
IUPAC NameN-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-(methylamino)butanamide
SMILESCNCCCC(=O)Nc1ccc(Sc2nncn2C)c(Cl)c1
InChIInChI=1S/C14H18ClN5OS/c1-16-7-3-4-13(21)18-10-5-6-12(11(15)8-10)22-14-19-17-9-20(14)2/h5-6,8-9,16H,3-4,7H2,1-2H3,(H,18,21)
InChIKeyFZHMFSZASKNLRG-UHFFFAOYSA-N
XLogP2.56
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.85
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]acetamide
CID 119760650
N-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]piperidine-4-carboxamide;hydrochloride
CID 119310188
N-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]pyrrolidine-2-carboxamide
CID 119310193
N-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]quinoline-8-carboxamide
CID 75369007
(2S,5R)-5-(aminomethyl)-N-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]oxolane-2-carboxamide
CID 120790828
N-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]morpholine-2-carboxamide;hydrochloride
CID 119760659
N-(3-chloro-4-propan-2-yloxyphenyl)-4-(methylamino)butanamide
CID 60840814
N-[3-chloro-4-(difluoromethoxy)phenyl]-4-(methylamino)butanamide
CID 61258739
2-(2,4-dichlorophenyl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]acetamide
CID 55473094
N-[[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]propan-2-amine
CID 81159845
N-(3,4-dimethylphenyl)-4-(methylamino)butanamide
CID 60842744
N-(3-chlorophenyl)-4-(methylamino)butanamide
CID 60843448

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-(methylamino)butanamide?
The IUPAC name of N-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-(methylamino)butanamide (CID 119760632) is N-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-(methylamino)butanamide.
What is the SMILES notation for N-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-(methylamino)butanamide?
The canonical SMILES for N-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-(methylamino)butanamide is CNCCCC(=O)Nc1ccc(Sc2nncn2C)c(Cl)c1.
What is the InChIKey of N-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-(methylamino)butanamide?
The InChIKey is FZHMFSZASKNLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN5OS/c1-16-7-3-4-13(21)18-10-5-6-12(11(15)8-10)22-14-19-17-9-20(14)2/h5-6,8-9,16H,3-4,7H2,1-2H3,(H,18,21).
What are the key properties of N-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-(methylamino)butanamide?
N-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-(methylamino)butanamide has a molecular weight of 339.85 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-(methylamino)butanamide is sourced from PubChem (CID 119760632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).