4-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-N-[1-[(2-methylpropan-2-yl)oxy]ethenyl]cyclohexan-1-amine

C18H31ClN4OS — CID 145071891

IUPAC4-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-N-[1-[(2-methylpropan-2-yl)oxy]ethenyl]cyclohexan-1-amine
SMILESC=C(NC1CCC(c2nnc(SCCCCl)n2C)CC1)OC(C)(C)C
InChIInChI=1S/C18H31ClN4OS/c1-13(24-18(2,3)4)20-15-9-7-14(8-10-15)16-21-22-17(23(16)5)25-12-6-11-19/h14-15,20H,1,6-12H2,2-5H3
InChIKeyLVYUQOKXUIHCGB-UHFFFAOYSA-N
MW386.99 g/mol
LogP4.44
Rot. Bonds8

About 4-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-N-[1-[(2-methylpropan-2-yl)oxy]ethenyl]cyclohexan-1-amine

4-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-N-[1-[(2-methylpropan-2-yl)oxy]ethenyl]cyclohexan-1-amine (PubChem CID 145071891) has the molecular formula C18H31ClN4OS and a molecular weight of 386.99 g/mol. Its IUPAC name is 4-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-N-[1-[(2-methylpropan-2-yl)oxy]ethenyl]cyclohexan-1-amine.

Molecular Properties

Compound Name4-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-N-[1-[(2-methylpropan-2-yl)oxy]ethenyl]cyclohexan-1-amine
PubChem CID145071891
Molecular FormulaC18H31ClN4OS
Molecular Weight386.99 g/mol
Exact Mass386.19
IUPAC Name4-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-N-[1-[(2-methylpropan-2-yl)oxy]ethenyl]cyclohexan-1-amine
SMILESC=C(NC1CCC(c2nnc(SCCCCl)n2C)CC1)OC(C)(C)C
InChIInChI=1S/C18H31ClN4OS/c1-13(24-18(2,3)4)20-15-9-7-14(8-10-15)16-21-22-17(23(16)5)25-12-6-11-19/h14-15,20H,1,6-12H2,2-5H3
InChIKeyLVYUQOKXUIHCGB-UHFFFAOYSA-N
XLogP4.44
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.99
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-N-[1-[(2-methylpropan-2-yl)oxy]ethenyl]cyclohexan-1-amine?
The IUPAC name of 4-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-N-[1-[(2-methylpropan-2-yl)oxy]ethenyl]cyclohexan-1-amine (CID 145071891) is 4-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-N-[1-[(2-methylpropan-2-yl)oxy]ethenyl]cyclohexan-1-amine.
What is the SMILES notation for 4-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-N-[1-[(2-methylpropan-2-yl)oxy]ethenyl]cyclohexan-1-amine?
The canonical SMILES for 4-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-N-[1-[(2-methylpropan-2-yl)oxy]ethenyl]cyclohexan-1-amine is C=C(NC1CCC(c2nnc(SCCCCl)n2C)CC1)OC(C)(C)C.
What is the InChIKey of 4-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-N-[1-[(2-methylpropan-2-yl)oxy]ethenyl]cyclohexan-1-amine?
The InChIKey is LVYUQOKXUIHCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31ClN4OS/c1-13(24-18(2,3)4)20-15-9-7-14(8-10-15)16-21-22-17(23(16)5)25-12-6-11-19/h14-15,20H,1,6-12H2,2-5H3.
What are the key properties of 4-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-N-[1-[(2-methylpropan-2-yl)oxy]ethenyl]cyclohexan-1-amine?
4-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-N-[1-[(2-methylpropan-2-yl)oxy]ethenyl]cyclohexan-1-amine has a molecular weight of 386.99 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-N-[1-[(2-methylpropan-2-yl)oxy]ethenyl]cyclohexan-1-amine is sourced from PubChem (CID 145071891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).