[5-(2-ethylhexylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine

C14H28N4S — CID 55206203

IUPAC[5-(2-ethylhexylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
SMILESCCCCC(CC)CSc1nnc(CN)n1C(C)C
InChIInChI=1S/C14H28N4S/c1-5-7-8-12(6-2)10-19-14-17-16-13(9-15)18(14)11(3)4/h11-12H,5-10,15H2,1-4H3
InChIKeyOVVRNQUYSQCSMM-UHFFFAOYSA-N
MW284.47 g/mol
LogP3.63
Rot. Bonds9

About [5-(2-ethylhexylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine

[5-(2-ethylhexylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine (PubChem CID 55206203) has the molecular formula C14H28N4S and a molecular weight of 284.47 g/mol. Its IUPAC name is [5-(2-ethylhexylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-(2-ethylhexylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
PubChem CID55206203
Molecular FormulaC14H28N4S
Molecular Weight284.47 g/mol
Exact Mass284.20
IUPAC Name[5-(2-ethylhexylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
SMILESCCCCC(CC)CSc1nnc(CN)n1C(C)C
InChIInChI=1S/C14H28N4S/c1-5-7-8-12(6-2)10-19-14-17-16-13(9-15)18(14)11(3)4/h11-12H,5-10,15H2,1-4H3
InChIKeyOVVRNQUYSQCSMM-UHFFFAOYSA-N
XLogP3.63
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.47
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(2-ethylhexylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [5-(2-ethylhexylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine (CID 55206203) is [5-(2-ethylhexylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [5-(2-ethylhexylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [5-(2-ethylhexylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine is CCCCC(CC)CSc1nnc(CN)n1C(C)C.
What is the InChIKey of [5-(2-ethylhexylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine?
The InChIKey is OVVRNQUYSQCSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4S/c1-5-7-8-12(6-2)10-19-14-17-16-13(9-15)18(14)11(3)4/h11-12H,5-10,15H2,1-4H3.
What are the key properties of [5-(2-ethylhexylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine?
[5-(2-ethylhexylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine has a molecular weight of 284.47 g/mol, XLogP of 3.63, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-ethylhexylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 55206203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).