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

C14H20N4S — CID 63814939

IUPACN-[[2-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]propan-2-amine
SMILESCc1nc(Sc2ccc(CNC(C)C)c(C)c2)n[nH]1
InChIInChI=1S/C14H20N4S/c1-9(2)15-8-12-5-6-13(7-10(12)3)19-14-16-11(4)17-18-14/h5-7,9,15H,8H2,1-4H3,(H,16,17,18)
InChIKeyYDKQIDBTKHPIOA-UHFFFAOYSA-N
MW276.41 g/mol
LogP3.07
Rot. Bonds5

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

N-[[2-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]propan-2-amine (PubChem CID 63814939) has the molecular formula C14H20N4S and a molecular weight of 276.41 g/mol. Its IUPAC name is N-[[2-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[2-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]propan-2-amine
PubChem CID63814939
Molecular FormulaC14H20N4S
Molecular Weight276.41 g/mol
Exact Mass276.14
IUPAC NameN-[[2-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]propan-2-amine
SMILESCc1nc(Sc2ccc(CNC(C)C)c(C)c2)n[nH]1
InChIInChI=1S/C14H20N4S/c1-9(2)15-8-12-5-6-13(7-10(12)3)19-14-16-11(4)17-18-14/h5-7,9,15H,8H2,1-4H3,(H,16,17,18)
InChIKeyYDKQIDBTKHPIOA-UHFFFAOYSA-N
XLogP3.07
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.41
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[2-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[2-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]propan-2-amine (CID 63814939) is N-[[2-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[2-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[2-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]propan-2-amine is Cc1nc(Sc2ccc(CNC(C)C)c(C)c2)n[nH]1.
What is the InChIKey of N-[[2-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]propan-2-amine?
The InChIKey is YDKQIDBTKHPIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4S/c1-9(2)15-8-12-5-6-13(7-10(12)3)19-14-16-11(4)17-18-14/h5-7,9,15H,8H2,1-4H3,(H,16,17,18).
What are the key properties of N-[[2-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]propan-2-amine?
N-[[2-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]propan-2-amine has a molecular weight of 276.41 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]propan-2-amine is sourced from PubChem (CID 63814939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).