N-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine

C11H20N4S — CID 104604722

IUPACN-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine
SMILESCCNC1CCCC(Sc2ncnn2C)C1
InChIInChI=1S/C11H20N4S/c1-3-12-9-5-4-6-10(7-9)16-11-13-8-14-15(11)2/h8-10,12H,3-7H2,1-2H3
InChIKeyXGHQHLDDUKTTEK-UHFFFAOYSA-N
MW240.38 g/mol
LogP1.83
Rot. Bonds4

About N-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine

N-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine (PubChem CID 104604722) has the molecular formula C11H20N4S and a molecular weight of 240.38 g/mol. Its IUPAC name is N-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine.

Molecular Properties

Compound NameN-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine
PubChem CID104604722
Molecular FormulaC11H20N4S
Molecular Weight240.38 g/mol
Exact Mass240.14
IUPAC NameN-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine
SMILESCCNC1CCCC(Sc2ncnn2C)C1
InChIInChI=1S/C11H20N4S/c1-3-12-9-5-4-6-10(7-9)16-11-13-8-14-15(11)2/h8-10,12H,3-7H2,1-2H3
InChIKeyXGHQHLDDUKTTEK-UHFFFAOYSA-N
XLogP1.83
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.38
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine?
The IUPAC name of N-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine (CID 104604722) is N-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine.
What is the SMILES notation for N-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine?
The canonical SMILES for N-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine is CCNC1CCCC(Sc2ncnn2C)C1.
What is the InChIKey of N-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine?
The InChIKey is XGHQHLDDUKTTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4S/c1-3-12-9-5-4-6-10(7-9)16-11-13-8-14-15(11)2/h8-10,12H,3-7H2,1-2H3.
What are the key properties of N-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine?
N-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine has a molecular weight of 240.38 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine is sourced from PubChem (CID 104604722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).