N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6-methylsulfanylhexan-1-amine

C12H24N4S — CID 114125708

IUPACN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6-methylsulfanylhexan-1-amine
SMILESCSCCCCCCNCc1nnc(C)n1C
InChIInChI=1S/C12H24N4S/c1-11-14-15-12(16(11)2)10-13-8-6-4-5-7-9-17-3/h13H,4-10H2,1-3H3
InChIKeyYFDHYCRAHLPORB-UHFFFAOYSA-N
MW256.42 g/mol
LogP2.14
Rot. Bonds9

About N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6-methylsulfanylhexan-1-amine

N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6-methylsulfanylhexan-1-amine (PubChem CID 114125708) has the molecular formula C12H24N4S and a molecular weight of 256.42 g/mol. Its IUPAC name is N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6-methylsulfanylhexan-1-amine.

Molecular Properties

Compound NameN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6-methylsulfanylhexan-1-amine
PubChem CID114125708
Molecular FormulaC12H24N4S
Molecular Weight256.42 g/mol
Exact Mass256.17
IUPAC NameN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6-methylsulfanylhexan-1-amine
SMILESCSCCCCCCNCc1nnc(C)n1C
InChIInChI=1S/C12H24N4S/c1-11-14-15-12(16(11)2)10-13-8-6-4-5-7-9-17-3/h13H,4-10H2,1-3H3
InChIKeyYFDHYCRAHLPORB-UHFFFAOYSA-N
XLogP2.14
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.42
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylsulfanylethanamine
CID 63966644
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methoxyethoxy)butan-1-amine
CID 113463774
5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]pentan-2-ol
CID 106131673
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-phenoxypropan-1-amine
CID 60975960
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 79359001
2-cyclopentyloxy-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 63828555
N-[(2,5-dichloro-3-methylimidazol-4-yl)methyl]-4-methylsulfanylbutan-1-amine
CID 115684410
1-cyclopropyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 43524641
N-[(2-methylpyrazol-3-yl)methyl]-5-methylsulfanylpentan-1-amine
CID 104923033
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-morpholin-4-ylethanamine
CID 43524751
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-ethylbutan-1-amine
CID 115756634
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylprop-2-en-1-amine
CID 114616964

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6-methylsulfanylhexan-1-amine?
The IUPAC name of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6-methylsulfanylhexan-1-amine (CID 114125708) is N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6-methylsulfanylhexan-1-amine.
What is the SMILES notation for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6-methylsulfanylhexan-1-amine?
The canonical SMILES for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6-methylsulfanylhexan-1-amine is CSCCCCCCNCc1nnc(C)n1C.
What is the InChIKey of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6-methylsulfanylhexan-1-amine?
The InChIKey is YFDHYCRAHLPORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4S/c1-11-14-15-12(16(11)2)10-13-8-6-4-5-7-9-17-3/h13H,4-10H2,1-3H3.
What are the key properties of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6-methylsulfanylhexan-1-amine?
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6-methylsulfanylhexan-1-amine has a molecular weight of 256.42 g/mol, XLogP of 2.14, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6-methylsulfanylhexan-1-amine is sourced from PubChem (CID 114125708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).