N-[1-(2,4-dimethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-1-amine

C15H22N4S — CID 64621994

IUPACN-[1-(2,4-dimethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-1-amine
SMILESCCCNC(CSc1ncn[nH]1)c1ccc(C)cc1C
InChIInChI=1S/C15H22N4S/c1-4-7-16-14(9-20-15-17-10-18-19-15)13-6-5-11(2)8-12(13)3/h5-6,8,10,14,16H,4,7,9H2,1-3H3,(H,17,18,19)
InChIKeyCAAKKUCQAUZABY-UHFFFAOYSA-N
MW290.44 g/mol
LogP3.25
Rot. Bonds7

About N-[1-(2,4-dimethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-1-amine

N-[1-(2,4-dimethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-1-amine (PubChem CID 64621994) has the molecular formula C15H22N4S and a molecular weight of 290.44 g/mol. Its IUPAC name is N-[1-(2,4-dimethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(2,4-dimethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-1-amine
PubChem CID64621994
Molecular FormulaC15H22N4S
Molecular Weight290.44 g/mol
Exact Mass290.16
IUPAC NameN-[1-(2,4-dimethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-1-amine
SMILESCCCNC(CSc1ncn[nH]1)c1ccc(C)cc1C
InChIInChI=1S/C15H22N4S/c1-4-7-16-14(9-20-15-17-10-18-19-15)13-6-5-11(2)8-12(13)3/h5-6,8,10,14,16H,4,7,9H2,1-3H3,(H,17,18,19)
InChIKeyCAAKKUCQAUZABY-UHFFFAOYSA-N
XLogP3.25
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.44
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(2,4-dimethylphenyl)-2-pyridin-2-ylsulfanylethyl]propan-1-amine
CID 64647741
N-[1-(4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-1-amine
CID 64619474
N-[1-(2,4-dimethylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethyl]propan-1-amine
CID 64621771
N-[1-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-1-amine
CID 64620244
N-methyl-1-(2-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine
CID 64619649
N-[2-(2,5-dimethylphenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine
CID 65360249
1-(2,4-dimethylphenyl)-3-methylsulfonyl-N-propylpropan-1-amine
CID 115848588
N-propyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]propan-1-amine
CID 112678548
1-methoxy-N-propyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-amine
CID 107511261
1-(2,4-dimethylphenyl)-N-propylbut-3-yn-1-amine
CID 114977787
1-(2,4-dimethylphenyl)-N-ethyl-2-(3-methylphenyl)sulfanylethanamine
CID 64627094
N-[1-(1H-1,2,4-triazol-5-yl)-2-(2,4,6-trimethylphenyl)ethyl]propan-1-amine
CID 65360790

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dimethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(2,4-dimethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-1-amine (CID 64621994) is N-[1-(2,4-dimethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(2,4-dimethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(2,4-dimethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-1-amine is CCCNC(CSc1ncn[nH]1)c1ccc(C)cc1C.
What is the InChIKey of N-[1-(2,4-dimethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-1-amine?
The InChIKey is CAAKKUCQAUZABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4S/c1-4-7-16-14(9-20-15-17-10-18-19-15)13-6-5-11(2)8-12(13)3/h5-6,8,10,14,16H,4,7,9H2,1-3H3,(H,17,18,19).
What are the key properties of N-[1-(2,4-dimethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-1-amine?
N-[1-(2,4-dimethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-1-amine has a molecular weight of 290.44 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dimethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-1-amine is sourced from PubChem (CID 64621994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).