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

C14H19ClN4OS — CID 63313043

IUPAC[5-[2-(2-chlorophenoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
SMILESCC(C)n1c(CN)nnc1SCCOc1ccccc1Cl
InChIInChI=1S/C14H19ClN4OS/c1-10(2)19-13(9-16)17-18-14(19)21-8-7-20-12-6-4-3-5-11(12)15/h3-6,10H,7-9,16H2,1-2H3
InChIKeyVQOHLWUYKYHJAI-UHFFFAOYSA-N
MW326.85 g/mol
LogP3.14
Rot. Bonds7

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

[5-[2-(2-chlorophenoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine (PubChem CID 63313043) has the molecular formula C14H19ClN4OS and a molecular weight of 326.85 g/mol. Its IUPAC name is [5-[2-(2-chlorophenoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-[2-(2-chlorophenoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
PubChem CID63313043
Molecular FormulaC14H19ClN4OS
Molecular Weight326.85 g/mol
Exact Mass326.10
IUPAC Name[5-[2-(2-chlorophenoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
SMILESCC(C)n1c(CN)nnc1SCCOc1ccccc1Cl
InChIInChI=1S/C14H19ClN4OS/c1-10(2)19-13(9-16)17-18-14(19)21-8-7-20-12-6-4-3-5-11(12)15/h3-6,10H,7-9,16H2,1-2H3
InChIKeyVQOHLWUYKYHJAI-UHFFFAOYSA-N
XLogP3.14
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.85
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
CID 63313509
3-tert-butyl-5-[2-(2-chlorophenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine
CID 35949895
[5-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 63315151
[4-ethyl-5-[2-(2-fluorophenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 63313631
[4-propan-2-yl-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 63313526
3-[(2-chlorophenoxy)methyl]-5-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole
CID 33161503
3-[(2-chlorophenoxy)methyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole
CID 33161499
[4-propan-2-yl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 63313470
[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 63313641
3-[2-(2-chlorophenoxy)ethylsulfanyl]-4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazole
CID 41423540
3-[2-(2-chlorophenoxy)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole
CID 78759792
[5-[(4-ethylphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
CID 63313046

Frequently Asked Questions

What is the IUPAC name of [5-[2-(2-chlorophenoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [5-[2-(2-chlorophenoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine (CID 63313043) is [5-[2-(2-chlorophenoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [5-[2-(2-chlorophenoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [5-[2-(2-chlorophenoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine is CC(C)n1c(CN)nnc1SCCOc1ccccc1Cl.
What is the InChIKey of [5-[2-(2-chlorophenoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine?
The InChIKey is VQOHLWUYKYHJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4OS/c1-10(2)19-13(9-16)17-18-14(19)21-8-7-20-12-6-4-3-5-11(12)15/h3-6,10H,7-9,16H2,1-2H3.
What are the key properties of [5-[2-(2-chlorophenoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine?
[5-[2-(2-chlorophenoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine has a molecular weight of 326.85 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(2-chlorophenoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 63313043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).