1-[2-methyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]butan-2-amine

C13H18N4S — CID 63819439

IUPAC1-[2-methyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(Sc2ncn[nH]2)cc1C
InChIInChI=1S/C13H18N4S/c1-3-11(14)7-10-4-5-12(6-9(10)2)18-13-15-8-16-17-13/h4-6,8,11H,3,7,14H2,1-2H3,(H,15,16,17)
InChIKeyZAKZGPGGXHZHMO-UHFFFAOYSA-N
MW262.38 g/mol
LogP2.54
Rot. Bonds5

About 1-[2-methyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]butan-2-amine

1-[2-methyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]butan-2-amine (PubChem CID 63819439) has the molecular formula C13H18N4S and a molecular weight of 262.38 g/mol. Its IUPAC name is 1-[2-methyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[2-methyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]butan-2-amine
PubChem CID63819439
Molecular FormulaC13H18N4S
Molecular Weight262.38 g/mol
Exact Mass262.13
IUPAC Name1-[2-methyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(Sc2ncn[nH]2)cc1C
InChIInChI=1S/C13H18N4S/c1-3-11(14)7-10-4-5-12(6-9(10)2)18-13-15-8-16-17-13/h4-6,8,11H,3,7,14H2,1-2H3,(H,15,16,17)
InChIKeyZAKZGPGGXHZHMO-UHFFFAOYSA-N
XLogP2.54
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-bromo-2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]butan-2-amine
CID 114062123
1-(2-methyl-4-pyridin-2-ylsulfanylphenyl)butan-2-amine
CID 55239873
1-[4-(4-bromophenyl)sulfanyl-2-methylphenyl]butan-2-amine
CID 63819825
1-[5-(1H-1,2,4-triazol-5-ylsulfanyl)furan-2-yl]butan-2-amine
CID 170889850
1-(2-methyl-4-propan-2-ylsulfanylphenyl)butan-2-amine
CID 63819680
1-[4-(3-bromophenyl)sulfanyl-2-methylphenyl]butan-2-amine
CID 63818846
1-[2-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]butan-2-amine
CID 63819970
(1R)-1-[5-(1H-1,2,4-triazol-5-ylsulfanyl)-2-pyridinyl]propan-1-amine
CID 103938082
1-[2-methyl-4-(2-methylbutylsulfanyl)phenyl]butan-2-amine
CID 107762435
[4-(1H-1,2,4-triazol-5-ylsulfanyl)-2-(trifluoromethyl)phenyl]methanamine
CID 43528826
2-[4-(2-aminobutyl)-3-bromophenyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
CID 136897610
2-amino-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]butanamide
CID 43712450

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]butan-2-amine?
The IUPAC name of 1-[2-methyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]butan-2-amine (CID 63819439) is 1-[2-methyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]butan-2-amine.
What is the SMILES notation for 1-[2-methyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]butan-2-amine?
The canonical SMILES for 1-[2-methyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]butan-2-amine is CCC(N)Cc1ccc(Sc2ncn[nH]2)cc1C.
What is the InChIKey of 1-[2-methyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]butan-2-amine?
The InChIKey is ZAKZGPGGXHZHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4S/c1-3-11(14)7-10-4-5-12(6-9(10)2)18-13-15-8-16-17-13/h4-6,8,11H,3,7,14H2,1-2H3,(H,15,16,17).
What are the key properties of 1-[2-methyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]butan-2-amine?
1-[2-methyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]butan-2-amine has a molecular weight of 262.38 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]butan-2-amine is sourced from PubChem (CID 63819439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).