N-[(3-methyltriazol-4-yl)methyl]-2-prop-2-ynylsulfanylethanamine

C9H14N4S — CID 115682744

IUPACN-[(3-methyltriazol-4-yl)methyl]-2-prop-2-ynylsulfanylethanamine
SMILESC#CCSCCNCc1cnnn1C
InChIInChI=1S/C9H14N4S/c1-3-5-14-6-4-10-7-9-8-11-12-13(9)2/h1,8,10H,4-7H2,2H3
InChIKeyFGLRXHJKHASICO-UHFFFAOYSA-N
MW210.31 g/mol
LogP0.27
Rot. Bonds6

About N-[(3-methyltriazol-4-yl)methyl]-2-prop-2-ynylsulfanylethanamine

N-[(3-methyltriazol-4-yl)methyl]-2-prop-2-ynylsulfanylethanamine (PubChem CID 115682744) has the molecular formula C9H14N4S and a molecular weight of 210.31 g/mol. Its IUPAC name is N-[(3-methyltriazol-4-yl)methyl]-2-prop-2-ynylsulfanylethanamine.

Molecular Properties

Compound NameN-[(3-methyltriazol-4-yl)methyl]-2-prop-2-ynylsulfanylethanamine
PubChem CID115682744
Molecular FormulaC9H14N4S
Molecular Weight210.31 g/mol
Exact Mass210.09
IUPAC NameN-[(3-methyltriazol-4-yl)methyl]-2-prop-2-ynylsulfanylethanamine
SMILESC#CCSCCNCc1cnnn1C
InChIInChI=1S/C9H14N4S/c1-3-5-14-6-4-10-7-9-8-11-12-13(9)2/h1,8,10H,4-7H2,2H3
InChIKeyFGLRXHJKHASICO-UHFFFAOYSA-N
XLogP0.27
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.31
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[(3-methyltriazol-4-yl)methyl]-2-prop-2-ynylsulfanylethanamine with MolForge

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

Launch Full Analysis

Related Compounds

N-[(3-methyltriazol-4-yl)methyl]pent-4-yn-1-amine
CID 103739398
N-[(1-methylpyrrol-2-yl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 115642858
3,3-dimethyl-N-[(3-methyltriazol-4-yl)methyl]butan-1-amine
CID 115682257
N-[(3-methyltriazol-4-yl)methyl]pentan-1-amine
CID 115682072
2-prop-2-ynylsulfanyl-N-(pyrimidin-5-ylmethyl)ethanamine
CID 115642883
N-[(3-methyltriazol-4-yl)methyl]decan-1-amine
CID 115690037
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 115642869
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 113346290
N-[(6-methyl-3-pyridinyl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 104755850
N-[(1-propylimidazol-2-yl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 106426205
2-but-3-enoxy-N-[(3-methyltriazol-4-yl)methyl]ethanamine
CID 115770560
1-[(3-methyltriazol-4-yl)methylamino]pentan-3-ol
CID 115703082

Frequently Asked Questions

What is the IUPAC name of N-[(3-methyltriazol-4-yl)methyl]-2-prop-2-ynylsulfanylethanamine?
The IUPAC name of N-[(3-methyltriazol-4-yl)methyl]-2-prop-2-ynylsulfanylethanamine (CID 115682744) is N-[(3-methyltriazol-4-yl)methyl]-2-prop-2-ynylsulfanylethanamine.
What is the SMILES notation for N-[(3-methyltriazol-4-yl)methyl]-2-prop-2-ynylsulfanylethanamine?
The canonical SMILES for N-[(3-methyltriazol-4-yl)methyl]-2-prop-2-ynylsulfanylethanamine is C#CCSCCNCc1cnnn1C.
What is the InChIKey of N-[(3-methyltriazol-4-yl)methyl]-2-prop-2-ynylsulfanylethanamine?
The InChIKey is FGLRXHJKHASICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4S/c1-3-5-14-6-4-10-7-9-8-11-12-13(9)2/h1,8,10H,4-7H2,2H3.
What are the key properties of N-[(3-methyltriazol-4-yl)methyl]-2-prop-2-ynylsulfanylethanamine?
N-[(3-methyltriazol-4-yl)methyl]-2-prop-2-ynylsulfanylethanamine has a molecular weight of 210.31 g/mol, XLogP of 0.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methyltriazol-4-yl)methyl]-2-prop-2-ynylsulfanylethanamine is sourced from PubChem (CID 115682744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).