3-[(4-tert-butylphenyl)methylsulfanyl]-5-(4-ethoxyphenyl)-1,2,4-triazol-4-amine

C21H26N4OS — CID 3771171

IUPAC3-[(4-tert-butylphenyl)methylsulfanyl]-5-(4-ethoxyphenyl)-1,2,4-triazol-4-amine
SMILESCCOc1ccc(-c2nnc(SCc3ccc(C(C)(C)C)cc3)n2N)cc1
InChIInChI=1S/C21H26N4OS/c1-5-26-18-12-8-16(9-13-18)19-23-24-20(25(19)22)27-14-15-6-10-17(11-7-15)21(2,3)4/h6-13H,5,14,22H2,1-4H3
InChIKeyZPLAKZJULTZUDV-UHFFFAOYSA-N
MW382.53 g/mol
LogP4.65
Rot. Bonds6

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

3-[(4-tert-butylphenyl)methylsulfanyl]-5-(4-ethoxyphenyl)-1,2,4-triazol-4-amine (PubChem CID 3771171) has the molecular formula C21H26N4OS and a molecular weight of 382.53 g/mol. Its IUPAC name is 3-[(4-tert-butylphenyl)methylsulfanyl]-5-(4-ethoxyphenyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(4-tert-butylphenyl)methylsulfanyl]-5-(4-ethoxyphenyl)-1,2,4-triazol-4-amine
PubChem CID3771171
Molecular FormulaC21H26N4OS
Molecular Weight382.53 g/mol
Exact Mass382.18
IUPAC Name3-[(4-tert-butylphenyl)methylsulfanyl]-5-(4-ethoxyphenyl)-1,2,4-triazol-4-amine
SMILESCCOc1ccc(-c2nnc(SCc3ccc(C(C)(C)C)cc3)n2N)cc1
InChIInChI=1S/C21H26N4OS/c1-5-26-18-12-8-16(9-13-18)19-23-24-20(25(19)22)27-14-15-6-10-17(11-7-15)21(2,3)4/h6-13H,5,14,22H2,1-4H3
InChIKeyZPLAKZJULTZUDV-UHFFFAOYSA-N
XLogP4.65
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-tert-butylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 3516146
3-[(4-tert-butylphenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazole
CID 2048331
2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide
CID 7561812
2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 662490
2-[4-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenoxy]acetamide
CID 73335786
2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylacetamide
CID 7561808
2-[[5-(4-tert-butylphenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 2042441
4-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
CID 933498
3-(4-tert-butylphenyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 8892315
2-[[5-(4-tert-butylphenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 16541208
2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 7561837
2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propylphenyl)acetamide
CID 24571663

Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylphenyl)methylsulfanyl]-5-(4-ethoxyphenyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(4-tert-butylphenyl)methylsulfanyl]-5-(4-ethoxyphenyl)-1,2,4-triazol-4-amine (CID 3771171) is 3-[(4-tert-butylphenyl)methylsulfanyl]-5-(4-ethoxyphenyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(4-tert-butylphenyl)methylsulfanyl]-5-(4-ethoxyphenyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(4-tert-butylphenyl)methylsulfanyl]-5-(4-ethoxyphenyl)-1,2,4-triazol-4-amine is CCOc1ccc(-c2nnc(SCc3ccc(C(C)(C)C)cc3)n2N)cc1.
What is the InChIKey of 3-[(4-tert-butylphenyl)methylsulfanyl]-5-(4-ethoxyphenyl)-1,2,4-triazol-4-amine?
The InChIKey is ZPLAKZJULTZUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4OS/c1-5-26-18-12-8-16(9-13-18)19-23-24-20(25(19)22)27-14-15-6-10-17(11-7-15)21(2,3)4/h6-13H,5,14,22H2,1-4H3.
What are the key properties of 3-[(4-tert-butylphenyl)methylsulfanyl]-5-(4-ethoxyphenyl)-1,2,4-triazol-4-amine?
3-[(4-tert-butylphenyl)methylsulfanyl]-5-(4-ethoxyphenyl)-1,2,4-triazol-4-amine has a molecular weight of 382.53 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylphenyl)methylsulfanyl]-5-(4-ethoxyphenyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 3771171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).