3-tert-butyl-5-[2-(2-chlorophenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine

C14H19ClN4OS — CID 35949895

IUPAC3-tert-butyl-5-[2-(2-chlorophenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine
SMILESCC(C)(C)c1nnc(SCCOc2ccccc2Cl)n1N
InChIInChI=1S/C14H19ClN4OS/c1-14(2,3)12-17-18-13(19(12)16)21-9-8-20-11-7-5-4-6-10(11)15/h4-7H,8-9,16H2,1-3H3
InChIKeyNMSUPUFVVLQPAN-UHFFFAOYSA-N
MW326.85 g/mol
LogP3.11
Rot. Bonds5

About 3-tert-butyl-5-[2-(2-chlorophenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine

3-tert-butyl-5-[2-(2-chlorophenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 35949895) has the molecular formula C14H19ClN4OS and a molecular weight of 326.85 g/mol. Its IUPAC name is 3-tert-butyl-5-[2-(2-chlorophenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-tert-butyl-5-[2-(2-chlorophenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID35949895
Molecular FormulaC14H19ClN4OS
Molecular Weight326.85 g/mol
Exact Mass326.10
IUPAC Name3-tert-butyl-5-[2-(2-chlorophenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine
SMILESCC(C)(C)c1nnc(SCCOc2ccccc2Cl)n1N
InChIInChI=1S/C14H19ClN4OS/c1-14(2,3)12-17-18-13(19(12)16)21-9-8-20-11-7-5-4-6-10(11)15/h4-7H,8-9,16H2,1-3H3
InChIKeyNMSUPUFVVLQPAN-UHFFFAOYSA-N
XLogP3.11
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.85
LogP ≤ 53.11
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

3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
CID 78761356
3-tert-butyl-5-[3-(4-fluorophenoxy)propylsulfanyl]-1,2,4-triazol-4-amine
CID 78762464
[5-[2-(2-chlorophenoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
CID 63313043
3-[2-(2-chlorophenoxy)ethylsulfanyl]-4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazole
CID 41423540
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 29178708
3-[2-(2-chlorophenoxy)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole
CID 78759792
3-tert-butyl-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 29178729
3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazole
CID 126108109
3-[2-(2-chlorophenoxy)ethylsulfanyl]-4,5-bis(4-chlorophenyl)-1,2,4-triazole
CID 126105675
4-benzyl-3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-(2-chlorophenyl)-1,2,4-triazole
CID 3637062
2-(2-chlorophenoxy)ethyl N'-tert-butylcarbamimidothioate
CID 8776602
3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
CID 2457808

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[2-(2-chlorophenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-tert-butyl-5-[2-(2-chlorophenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine (CID 35949895) is 3-tert-butyl-5-[2-(2-chlorophenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-tert-butyl-5-[2-(2-chlorophenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-tert-butyl-5-[2-(2-chlorophenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine is CC(C)(C)c1nnc(SCCOc2ccccc2Cl)n1N.
What is the InChIKey of 3-tert-butyl-5-[2-(2-chlorophenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is NMSUPUFVVLQPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4OS/c1-14(2,3)12-17-18-13(19(12)16)21-9-8-20-11-7-5-4-6-10(11)15/h4-7H,8-9,16H2,1-3H3.
What are the key properties of 3-tert-butyl-5-[2-(2-chlorophenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine?
3-tert-butyl-5-[2-(2-chlorophenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 326.85 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[2-(2-chlorophenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 35949895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).