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

C12H22N4S — CID 114123294

IUPACN-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-methylsulfanylcyclohexan-1-amine
SMILESCCn1ncnc1CNC1CCC(SC)CC1
InChIInChI=1S/C12H22N4S/c1-3-16-12(14-9-15-16)8-13-10-4-6-11(17-2)7-5-10/h9-11,13H,3-8H2,1-2H3
InChIKeyWFVUVTLTSVGOFS-UHFFFAOYSA-N
MW254.40 g/mol
LogP2.06
Rot. Bonds5

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

N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-methylsulfanylcyclohexan-1-amine (PubChem CID 114123294) has the molecular formula C12H22N4S and a molecular weight of 254.40 g/mol. Its IUPAC name is N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-methylsulfanylcyclohexan-1-amine.

Molecular Properties

Compound NameN-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-methylsulfanylcyclohexan-1-amine
PubChem CID114123294
Molecular FormulaC12H22N4S
Molecular Weight254.40 g/mol
Exact Mass254.16
IUPAC NameN-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-methylsulfanylcyclohexan-1-amine
SMILESCCn1ncnc1CNC1CCC(SC)CC1
InChIInChI=1S/C12H22N4S/c1-3-16-12(14-9-15-16)8-13-10-4-6-11(17-2)7-5-10/h9-11,13H,3-8H2,1-2H3
InChIKeyWFVUVTLTSVGOFS-UHFFFAOYSA-N
XLogP2.06
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclopentyloxy-1-(2-ethyl-1,2,4-triazol-3-yl)methanamine
CID 83228490
N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]tricyclo[3.2.1.02,4]octan-3-amine
CID 114095941
N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyloxolan-3-amine
CID 82726489
N-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]cyclopropanamine
CID 107447429
(1S)-1-cyclopentyl-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 81395391
N-[[2-(2-propan-2-ylsulfonylethyl)-1,2,4-triazol-3-yl]methyl]cyclopropanamine
CID 106730595
N-[(1-ethylpyrrol-2-yl)methyl]-4-methylsulfanylcyclohexan-1-amine
CID 114122687
N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]propan-2-amine
CID 62696832
N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-[(2-fluorophenyl)methyl]piperidin-3-amine
CID 131918704
N-[2-(4-chlorophenyl)-3-(2-ethyl-1,2,4-triazol-3-yl)propyl]cyclopropanamine
CID 79431064
N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine
CID 106025024
N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrol-1-amine
CID 79101247

Frequently Asked Questions

What is the IUPAC name of N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-methylsulfanylcyclohexan-1-amine?
The IUPAC name of N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-methylsulfanylcyclohexan-1-amine (CID 114123294) is N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-methylsulfanylcyclohexan-1-amine.
What is the SMILES notation for N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-methylsulfanylcyclohexan-1-amine?
The canonical SMILES for N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-methylsulfanylcyclohexan-1-amine is CCn1ncnc1CNC1CCC(SC)CC1.
What is the InChIKey of N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-methylsulfanylcyclohexan-1-amine?
The InChIKey is WFVUVTLTSVGOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4S/c1-3-16-12(14-9-15-16)8-13-10-4-6-11(17-2)7-5-10/h9-11,13H,3-8H2,1-2H3.
What are the key properties of N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-methylsulfanylcyclohexan-1-amine?
N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-methylsulfanylcyclohexan-1-amine has a molecular weight of 254.40 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-methylsulfanylcyclohexan-1-amine is sourced from PubChem (CID 114123294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).