3-tert-butyl-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine

C13H17ClN4S — CID 29178729

IUPAC3-tert-butyl-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCC(C)(C)c1nnc(SCc2ccc(Cl)cc2)n1N
InChIInChI=1S/C13H17ClN4S/c1-13(2,3)11-16-17-12(18(11)15)19-8-9-4-6-10(14)7-5-9/h4-7H,8,15H2,1-3H3
InChIKeyDYYIDIIDLVCYDX-UHFFFAOYSA-N
MW296.83 g/mol
LogP3.24
Rot. Bonds3

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

3-tert-butyl-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 29178729) has the molecular formula C13H17ClN4S and a molecular weight of 296.83 g/mol. Its IUPAC name is 3-tert-butyl-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-tert-butyl-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID29178729
Molecular FormulaC13H17ClN4S
Molecular Weight296.83 g/mol
Exact Mass296.09
IUPAC Name3-tert-butyl-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCC(C)(C)c1nnc(SCc2ccc(Cl)cc2)n1N
InChIInChI=1S/C13H17ClN4S/c1-13(2,3)11-16-17-12(18(11)15)19-8-9-4-6-10(14)7-5-9/h4-7H,8,15H2,1-3H3
InChIKeyDYYIDIIDLVCYDX-UHFFFAOYSA-N
XLogP3.24
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.83
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-tert-butyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 35520319
3-tert-butyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 29178735
3-tert-butyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 35975987
3-tert-butyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 29178858
4-amino-3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazin-5-one
CID 7196836
4-amino-6-[(4-chlorophenyl)methyl]-3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazin-5-one
CID 7590557
3-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
CID 31048395
4-amino-6-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazin-5-one
CID 7590546
tert-butyl N-[(1R)-1-[4-amino-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-methylpropyl]carbamate
CID 51554719
3-tert-butyl-5-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-4-amine
CID 78762686
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 29178708
5-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-ol
CID 110922475

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-tert-butyl-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine (CID 29178729) is 3-tert-butyl-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-tert-butyl-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-tert-butyl-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine is CC(C)(C)c1nnc(SCc2ccc(Cl)cc2)n1N.
What is the InChIKey of 3-tert-butyl-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is DYYIDIIDLVCYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4S/c1-13(2,3)11-16-17-12(18(11)15)19-8-9-4-6-10(14)7-5-9/h4-7H,8,15H2,1-3H3.
What are the key properties of 3-tert-butyl-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
3-tert-butyl-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 296.83 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 29178729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).