1-[4-butyl-5-[(3-methylquinoxalin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine

C21H30N6S — CID 112776603

IUPAC1-[4-butyl-5-[(3-methylquinoxalin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine
SMILESCCCCn1c(SCc2nc3ccccc3nc2C)nnc1C(CC)N(C)C
InChIInChI=1S/C21H30N6S/c1-6-8-13-27-20(19(7-2)26(4)5)24-25-21(27)28-14-18-15(3)22-16-11-9-10-12-17(16)23-18/h9-12,19H,6-8,13-14H2,1-5H3
InChIKeyCVZVEKOGBWFMDX-UHFFFAOYSA-N
MW398.58 g/mol
LogP4.63
Rot. Bonds9

About 1-[4-butyl-5-[(3-methylquinoxalin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine

1-[4-butyl-5-[(3-methylquinoxalin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine (PubChem CID 112776603) has the molecular formula C21H30N6S and a molecular weight of 398.58 g/mol. Its IUPAC name is 1-[4-butyl-5-[(3-methylquinoxalin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name1-[4-butyl-5-[(3-methylquinoxalin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine
PubChem CID112776603
Molecular FormulaC21H30N6S
Molecular Weight398.58 g/mol
Exact Mass398.23
IUPAC Name1-[4-butyl-5-[(3-methylquinoxalin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine
SMILESCCCCn1c(SCc2nc3ccccc3nc2C)nnc1C(CC)N(C)C
InChIInChI=1S/C21H30N6S/c1-6-8-13-27-20(19(7-2)26(4)5)24-25-21(27)28-14-18-15(3)22-16-11-9-10-12-17(16)23-18/h9-12,19H,6-8,13-14H2,1-5H3
InChIKeyCVZVEKOGBWFMDX-UHFFFAOYSA-N
XLogP4.63
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.58
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[4-butyl-5-[(3-methylquinoxalin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine with MolForge

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Launch Full Analysis

Related Compounds

1-[4-butyl-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine
CID 84602832
(1R)-1-[4-butyl-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine
CID 95157460
1-[4-butyl-5-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine
CID 84602876
1-[4-butyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine
CID 47003805
1-[4-butyl-5-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine
CID 112808507
1-[4-butyl-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine
CID 112776556
N,N-dibenzyl-2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4574237
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methylquinoxaline
CID 17399209
2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
CID 78465986
2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone
CID 112776560
(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-butyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 92509420

Frequently Asked Questions

What is the IUPAC name of 1-[4-butyl-5-[(3-methylquinoxalin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine?
The IUPAC name of 1-[4-butyl-5-[(3-methylquinoxalin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine (CID 112776603) is 1-[4-butyl-5-[(3-methylquinoxalin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 1-[4-butyl-5-[(3-methylquinoxalin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 1-[4-butyl-5-[(3-methylquinoxalin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine is CCCCn1c(SCc2nc3ccccc3nc2C)nnc1C(CC)N(C)C.
What is the InChIKey of 1-[4-butyl-5-[(3-methylquinoxalin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine?
The InChIKey is CVZVEKOGBWFMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6S/c1-6-8-13-27-20(19(7-2)26(4)5)24-25-21(27)28-14-18-15(3)22-16-11-9-10-12-17(16)23-18/h9-12,19H,6-8,13-14H2,1-5H3.
What are the key properties of 1-[4-butyl-5-[(3-methylquinoxalin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine?
1-[4-butyl-5-[(3-methylquinoxalin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine has a molecular weight of 398.58 g/mol, XLogP of 4.63, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-butyl-5-[(3-methylquinoxalin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 112776603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).