1-(3-methylphenyl)sulfanyl-3-(1-methyltriazol-4-yl)propan-2-amine

C13H18N4S — CID 107049671

IUPAC1-(3-methylphenyl)sulfanyl-3-(1-methyltriazol-4-yl)propan-2-amine
SMILESCc1cccc(SCC(N)Cc2cn(C)nn2)c1
InChIInChI=1S/C13H18N4S/c1-10-4-3-5-13(6-10)18-9-11(14)7-12-8-17(2)16-15-12/h3-6,8,11H,7,9,14H2,1-2H3
InChIKeyNDKXQUPPWKJINC-UHFFFAOYSA-N
MW262.38 g/mol
LogP1.79
Rot. Bonds5

About 1-(3-methylphenyl)sulfanyl-3-(1-methyltriazol-4-yl)propan-2-amine

1-(3-methylphenyl)sulfanyl-3-(1-methyltriazol-4-yl)propan-2-amine (PubChem CID 107049671) has the molecular formula C13H18N4S and a molecular weight of 262.38 g/mol. Its IUPAC name is 1-(3-methylphenyl)sulfanyl-3-(1-methyltriazol-4-yl)propan-2-amine.

Molecular Properties

Compound Name1-(3-methylphenyl)sulfanyl-3-(1-methyltriazol-4-yl)propan-2-amine
PubChem CID107049671
Molecular FormulaC13H18N4S
Molecular Weight262.38 g/mol
Exact Mass262.13
IUPAC Name1-(3-methylphenyl)sulfanyl-3-(1-methyltriazol-4-yl)propan-2-amine
SMILESCc1cccc(SCC(N)Cc2cn(C)nn2)c1
InChIInChI=1S/C13H18N4S/c1-10-4-3-5-13(6-10)18-9-11(14)7-12-8-17(2)16-15-12/h3-6,8,11H,7,9,14H2,1-2H3
InChIKeyNDKXQUPPWKJINC-UHFFFAOYSA-N
XLogP1.79
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-methylphenyl)sulfanyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-amine
CID 66086798
[1-(1-methyltriazol-4-yl)-3-phenylsulfanylpropan-2-yl]hydrazine
CID 107066129
1-(4-methylphenyl)sulfanyl-3-(1-methyltriazol-4-yl)propan-2-ol
CID 107047903
1-(3-chlorophenyl)-3-(1-methyltriazol-4-yl)propan-2-amine
CID 107048388
1-(3-bromophenyl)sulfanyl-3-(1-methylpyrazol-3-yl)propan-2-amine
CID 82876943
2-amino-3-(1-methyltriazol-4-yl)propan-1-ol
CID 107055170
ethane;1-(3-methylphenyl)sulfanylpropan-2-amine
CID 145087254
4-methyl-2-[(1-methyltriazol-4-yl)methylsulfanyl]aniline
CID 107043509
1-(3-fluorophenyl)sulfanyl-3-(1-methyltriazol-4-yl)-N-propylpropan-2-amine
CID 107049649
1-(3-methylphenyl)sulfanyldodecan-2-amine
CID 66087954
1-(4-tert-butyl-1,3-thiazol-2-yl)-3-(3-methylphenyl)sulfanylpropan-2-amine
CID 79825784
1-(2-methoxy-5-methylphenyl)-2-(1-methyltriazol-4-yl)ethanamine
CID 107064200

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)sulfanyl-3-(1-methyltriazol-4-yl)propan-2-amine?
The IUPAC name of 1-(3-methylphenyl)sulfanyl-3-(1-methyltriazol-4-yl)propan-2-amine (CID 107049671) is 1-(3-methylphenyl)sulfanyl-3-(1-methyltriazol-4-yl)propan-2-amine.
What is the SMILES notation for 1-(3-methylphenyl)sulfanyl-3-(1-methyltriazol-4-yl)propan-2-amine?
The canonical SMILES for 1-(3-methylphenyl)sulfanyl-3-(1-methyltriazol-4-yl)propan-2-amine is Cc1cccc(SCC(N)Cc2cn(C)nn2)c1.
What is the InChIKey of 1-(3-methylphenyl)sulfanyl-3-(1-methyltriazol-4-yl)propan-2-amine?
The InChIKey is NDKXQUPPWKJINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4S/c1-10-4-3-5-13(6-10)18-9-11(14)7-12-8-17(2)16-15-12/h3-6,8,11H,7,9,14H2,1-2H3.
What are the key properties of 1-(3-methylphenyl)sulfanyl-3-(1-methyltriazol-4-yl)propan-2-amine?
1-(3-methylphenyl)sulfanyl-3-(1-methyltriazol-4-yl)propan-2-amine has a molecular weight of 262.38 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)sulfanyl-3-(1-methyltriazol-4-yl)propan-2-amine is sourced from PubChem (CID 107049671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).