1-(4-methylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine

C13H18N4S — CID 64625731

IUPAC1-(4-methylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine
SMILESCc1ccc(C(N)C(C)Sc2n[nH]c(C)n2)cc1
InChIInChI=1S/C13H18N4S/c1-8-4-6-11(7-5-8)12(14)9(2)18-13-15-10(3)16-17-13/h4-7,9,12H,14H2,1-3H3,(H,15,16,17)
InChIKeyILRFIBANBMWHLB-UHFFFAOYSA-N
MW262.38 g/mol
LogP2.60
Rot. Bonds4

About 1-(4-methylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine

1-(4-methylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine (PubChem CID 64625731) has the molecular formula C13H18N4S and a molecular weight of 262.38 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine
PubChem CID64625731
Molecular FormulaC13H18N4S
Molecular Weight262.38 g/mol
Exact Mass262.13
IUPAC Name1-(4-methylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine
SMILESCc1ccc(C(N)C(C)Sc2n[nH]c(C)n2)cc1
InChIInChI=1S/C13H18N4S/c1-8-4-6-11(7-5-8)12(14)9(2)18-13-15-10(3)16-17-13/h4-7,9,12H,14H2,1-3H3,(H,15,16,17)
InChIKeyILRFIBANBMWHLB-UHFFFAOYSA-N
XLogP2.60
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine?
The IUPAC name of 1-(4-methylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine (CID 64625731) is 1-(4-methylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine.
What is the SMILES notation for 1-(4-methylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine?
The canonical SMILES for 1-(4-methylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine is Cc1ccc(C(N)C(C)Sc2n[nH]c(C)n2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine?
The InChIKey is ILRFIBANBMWHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4S/c1-8-4-6-11(7-5-8)12(14)9(2)18-13-15-10(3)16-17-13/h4-7,9,12H,14H2,1-3H3,(H,15,16,17).
What are the key properties of 1-(4-methylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine?
1-(4-methylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine has a molecular weight of 262.38 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine is sourced from PubChem (CID 64625731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).