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

C13H18N4S — CID 114066599

IUPACN-methyl-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-1-amine
SMILESCCC(NC)c1ccc(Sc2n[nH]c(C)n2)cc1
InChIInChI=1S/C13H18N4S/c1-4-12(14-3)10-5-7-11(8-6-10)18-13-15-9(2)16-17-13/h5-8,12,14H,4H2,1-3H3,(H,15,16,17)
InChIKeyHWZGLKHOIPOLJG-UHFFFAOYSA-N
MW262.38 g/mol
LogP2.93
Rot. Bonds5

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

N-methyl-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-1-amine (PubChem CID 114066599) has the molecular formula C13H18N4S and a molecular weight of 262.38 g/mol. Its IUPAC name is N-methyl-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-1-amine.

Molecular Properties

Compound NameN-methyl-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-1-amine
PubChem CID114066599
Molecular FormulaC13H18N4S
Molecular Weight262.38 g/mol
Exact Mass262.13
IUPAC NameN-methyl-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-1-amine
SMILESCCC(NC)c1ccc(Sc2n[nH]c(C)n2)cc1
InChIInChI=1S/C13H18N4S/c1-4-12(14-3)10-5-7-11(8-6-10)18-13-15-9(2)16-17-13/h5-8,12,14H,4H2,1-3H3,(H,15,16,17)
InChIKeyHWZGLKHOIPOLJG-UHFFFAOYSA-N
XLogP2.93
TPSA53.60 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 ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-1-amine?
The IUPAC name of N-methyl-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-1-amine (CID 114066599) is N-methyl-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-1-amine.
What is the SMILES notation for N-methyl-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-1-amine?
The canonical SMILES for N-methyl-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-1-amine is CCC(NC)c1ccc(Sc2n[nH]c(C)n2)cc1.
What is the InChIKey of N-methyl-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-1-amine?
The InChIKey is HWZGLKHOIPOLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4S/c1-4-12(14-3)10-5-7-11(8-6-10)18-13-15-9(2)16-17-13/h5-8,12,14H,4H2,1-3H3,(H,15,16,17).
What are the key properties of N-methyl-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-1-amine?
N-methyl-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-1-amine has a molecular weight of 262.38 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-1-amine is sourced from PubChem (CID 114066599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).