N-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclooctan-1-amine

C12H22N4S — CID 64620816

IUPACN-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclooctan-1-amine
SMILESCCNC1CCCCCCC1Sc1ncn[nH]1
InChIInChI=1S/C12H22N4S/c1-2-13-10-7-5-3-4-6-8-11(10)17-12-14-9-15-16-12/h9-11,13H,2-8H2,1H3,(H,14,15,16)
InChIKeyRRHIOBXFCXUPNH-UHFFFAOYSA-N
MW254.40 g/mol
LogP2.60
Rot. Bonds4

About N-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclooctan-1-amine

N-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclooctan-1-amine (PubChem CID 64620816) has the molecular formula C12H22N4S and a molecular weight of 254.40 g/mol. Its IUPAC name is N-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclooctan-1-amine.

Molecular Properties

Compound NameN-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclooctan-1-amine
PubChem CID64620816
Molecular FormulaC12H22N4S
Molecular Weight254.40 g/mol
Exact Mass254.16
IUPAC NameN-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclooctan-1-amine
SMILESCCNC1CCCCCCC1Sc1ncn[nH]1
InChIInChI=1S/C12H22N4S/c1-2-13-10-7-5-3-4-6-8-11(10)17-12-14-9-15-16-12/h9-11,13H,2-8H2,1H3,(H,14,15,16)
InChIKeyRRHIOBXFCXUPNH-UHFFFAOYSA-N
XLogP2.60
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-2-(1H-imidazol-2-ylsulfanyl)cyclooctan-1-amine
CID 107783899
N-ethyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine
CID 64626127
N-ethyl-2-(4-fluorophenyl)sulfanylcyclooctan-1-amine
CID 64620707
2-(1H-1,2,4-triazol-5-ylsulfanyl)cycloheptane-1-carboxylic acid
CID 63099433
N-ethyl-2-pyridin-2-ylsulfanylcyclohexan-1-amine
CID 64649496
N-ethyl-2-(1,3-oxazol-2-ylsulfanyl)cyclohexan-1-amine
CID 106927228
N-ethyl-2-(2-methylfuran-3-yl)sulfanylcyclooctan-1-amine
CID 107784224
N-ethyl-2-(4-methylphenyl)sulfanylcyclohexan-1-amine
CID 64619864
2-[(3-chloro-2-pyridinyl)sulfanyl]-N-ethylcyclohexan-1-amine
CID 64631481
2-(3,4-dimethylphenyl)sulfanyl-N-ethylcyclooctan-1-amine
CID 64648566
N-propyl-2-pyrimidin-4-ylsulfanylcycloheptan-1-amine
CID 64628658
2-(2,5-dimethylphenyl)sulfanyl-N-ethylcycloheptan-1-amine
CID 64649807

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclooctan-1-amine?
The IUPAC name of N-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclooctan-1-amine (CID 64620816) is N-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclooctan-1-amine.
What is the SMILES notation for N-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclooctan-1-amine?
The canonical SMILES for N-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclooctan-1-amine is CCNC1CCCCCCC1Sc1ncn[nH]1.
What is the InChIKey of N-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclooctan-1-amine?
The InChIKey is RRHIOBXFCXUPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4S/c1-2-13-10-7-5-3-4-6-8-11(10)17-12-14-9-15-16-12/h9-11,13H,2-8H2,1H3,(H,14,15,16).
What are the key properties of N-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclooctan-1-amine?
N-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclooctan-1-amine has a molecular weight of 254.40 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclooctan-1-amine is sourced from PubChem (CID 64620816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).