N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-methylcyclohexan-1-amine

C13H24N4S — CID 63515997

IUPACN-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-methylcyclohexan-1-amine
SMILESCc1nnc(SCCNC2CCCC(C)C2)n1C
InChIInChI=1S/C13H24N4S/c1-10-5-4-6-12(9-10)14-7-8-18-13-16-15-11(2)17(13)3/h10,12,14H,4-9H2,1-3H3
InChIKeyTXRMYEOSRVUAHP-UHFFFAOYSA-N
MW268.43 g/mol
LogP2.38
Rot. Bonds5

About N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-methylcyclohexan-1-amine

N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-methylcyclohexan-1-amine (PubChem CID 63515997) has the molecular formula C13H24N4S and a molecular weight of 268.43 g/mol. Its IUPAC name is N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-methylcyclohexan-1-amine.

Molecular Properties

Compound NameN-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-methylcyclohexan-1-amine
PubChem CID63515997
Molecular FormulaC13H24N4S
Molecular Weight268.43 g/mol
Exact Mass268.17
IUPAC NameN-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-methylcyclohexan-1-amine
SMILESCc1nnc(SCCNC2CCCC(C)C2)n1C
InChIInChI=1S/C13H24N4S/c1-10-5-4-6-12(9-10)14-7-8-18-13-16-15-11(2)17(13)3/h10,12,14H,4-9H2,1-3H3
InChIKeyTXRMYEOSRVUAHP-UHFFFAOYSA-N
XLogP2.38
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.43
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]cyclohexan-1-amine
CID 62576401
N-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]-3-methylcyclohexan-1-amine
CID 62567794
cis-(1R,3S)-3-methyl-N-propylcyclohexan-1-amine
CID 15350394
N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pentan-3-amine
CID 63515508
N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-methylpropan-1-amine
CID 63516151
N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]cyclopropanamine
CID 61385651
N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-methylcyclohexan-1-amine
CID 62577042
3-methyl-N-(4-methylsulfanylbutyl)cyclohexan-1-amine
CID 115654251
N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclopropanamine
CID 104603601
3-methyl-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]cyclohexan-1-amine
CID 63515649
1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylethanamine
CID 113449522
N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-ethoxypropan-1-amine
CID 63515498

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-methylcyclohexan-1-amine?
The IUPAC name of N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-methylcyclohexan-1-amine (CID 63515997) is N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-methylcyclohexan-1-amine.
What is the SMILES notation for N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-methylcyclohexan-1-amine?
The canonical SMILES for N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-methylcyclohexan-1-amine is Cc1nnc(SCCNC2CCCC(C)C2)n1C.
What is the InChIKey of N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-methylcyclohexan-1-amine?
The InChIKey is TXRMYEOSRVUAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4S/c1-10-5-4-6-12(9-10)14-7-8-18-13-16-15-11(2)17(13)3/h10,12,14H,4-9H2,1-3H3.
What are the key properties of N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-methylcyclohexan-1-amine?
N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-methylcyclohexan-1-amine has a molecular weight of 268.43 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-methylcyclohexan-1-amine is sourced from PubChem (CID 63515997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).