N-(4-bromophenyl)-2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide

C20H30BrN5OS — CID 112776573

IUPACN-(4-bromophenyl)-2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCCCCn1c(SC(C)C(=O)Nc2ccc(Br)cc2)nnc1C(CC)N(C)C
InChIInChI=1S/C20H30BrN5OS/c1-6-8-13-26-18(17(7-2)25(4)5)23-24-20(26)28-14(3)19(27)22-16-11-9-15(21)10-12-16/h9-12,14,17H,6-8,13H2,1-5H3,(H,22,27)
InChIKeyNLXGHORHDKYJDG-UHFFFAOYSA-N
MW468.47 g/mol
LogP4.97
Rot. Bonds10

About N-(4-bromophenyl)-2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-(4-bromophenyl)-2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 112776573) has the molecular formula C20H30BrN5OS and a molecular weight of 468.47 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID112776573
Molecular FormulaC20H30BrN5OS
Molecular Weight468.47 g/mol
Exact Mass467.14
IUPAC NameN-(4-bromophenyl)-2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCCCCn1c(SC(C)C(=O)Nc2ccc(Br)cc2)nnc1C(CC)N(C)C
InChIInChI=1S/C20H30BrN5OS/c1-6-8-13-26-18(17(7-2)25(4)5)23-24-20(26)28-14(3)19(27)22-16-11-9-15(21)10-12-16/h9-12,14,17H,6-8,13H2,1-5H3,(H,22,27)
InChIKeyNLXGHORHDKYJDG-UHFFFAOYSA-N
XLogP4.97
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.47
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(4-bromophenyl)-2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide with MolForge

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Related Compounds

(2R)-2-[[4-butyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 2665346
(2S)-2-[[4-butyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide
CID 7252858
1-[4-butyl-5-[1-(2,6-difluorophenyl)ethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine
CID 112842170
(1R)-1-[5-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-butyl-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine
CID 25378230
2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 16512207
2-[[4-butyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 92509420
N-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-butyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40785713
2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide
CID 16512212
(2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromophenyl)propanamide
CID 7743454
2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
CID 112776642
1-[4-butyl-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine
CID 84602832
2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylbutan-2-yl)acetamide
CID 46672558

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(4-bromophenyl)-2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 112776573) is N-(4-bromophenyl)-2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(4-bromophenyl)-2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide is CCCCn1c(SC(C)C(=O)Nc2ccc(Br)cc2)nnc1C(CC)N(C)C.
What is the InChIKey of N-(4-bromophenyl)-2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is NLXGHORHDKYJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30BrN5OS/c1-6-8-13-26-18(17(7-2)25(4)5)23-24-20(26)28-14(3)19(27)22-16-11-9-15(21)10-12-16/h9-12,14,17H,6-8,13H2,1-5H3,(H,22,27).
What are the key properties of N-(4-bromophenyl)-2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(4-bromophenyl)-2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 468.47 g/mol, XLogP of 4.97, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 112776573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).