3-tert-butyl-5-chloro-4-(2-thiophen-2-ylethyl)-1,2,4-triazole

C12H16ClN3S — CID 63384527

IUPAC3-tert-butyl-5-chloro-4-(2-thiophen-2-ylethyl)-1,2,4-triazole
SMILESCC(C)(C)c1nnc(Cl)n1CCc1cccs1
InChIInChI=1S/C12H16ClN3S/c1-12(2,3)10-14-15-11(13)16(10)7-6-9-5-4-8-17-9/h4-5,8H,6-7H2,1-3H3
InChIKeyFUYZMYLXKBHSCS-UHFFFAOYSA-N
MW269.80 g/mol
LogP3.53
Rot. Bonds3

About 3-tert-butyl-5-chloro-4-(2-thiophen-2-ylethyl)-1,2,4-triazole

3-tert-butyl-5-chloro-4-(2-thiophen-2-ylethyl)-1,2,4-triazole (PubChem CID 63384527) has the molecular formula C12H16ClN3S and a molecular weight of 269.80 g/mol. Its IUPAC name is 3-tert-butyl-5-chloro-4-(2-thiophen-2-ylethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-tert-butyl-5-chloro-4-(2-thiophen-2-ylethyl)-1,2,4-triazole
PubChem CID63384527
Molecular FormulaC12H16ClN3S
Molecular Weight269.80 g/mol
Exact Mass269.08
IUPAC Name3-tert-butyl-5-chloro-4-(2-thiophen-2-ylethyl)-1,2,4-triazole
SMILESCC(C)(C)c1nnc(Cl)n1CCc1cccs1
InChIInChI=1S/C12H16ClN3S/c1-12(2,3)10-14-15-11(13)16(10)7-6-9-5-4-8-17-9/h4-5,8H,6-7H2,1-3H3
InChIKeyFUYZMYLXKBHSCS-UHFFFAOYSA-N
XLogP3.53
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.80
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-tert-butyl-N-(2-thiophen-2-ylethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133488471
4-[[5-methyl-4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-ol
CID 110931425
6-(4-bromophenyl)-3-[chloro(difluoro)methyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazin-5-one
CID 154721224
6-chloro-2-propan-2-yl-3-(2-thiophen-2-ylethyl)pyrimidin-4-one
CID 114584884
4-chloro-2-(1-chloroethyl)-1-(2-thiophen-2-ylethyl)benzimidazole
CID 104837422
4-chloro-2-(chloromethyl)-1-(2-thiophen-2-ylethyl)benzimidazole
CID 104837421
7-chloro-2-(1-chloroethyl)-1-(2-thiophen-2-ylethyl)benzimidazole
CID 43666587
2-methyl-N-[[1-(2-thiophen-2-ylethyl)triazol-4-yl]methyl]propan-2-amine
CID 66194003
2-(chloromethyl)-7-methyl-1-(2-thiophen-2-ylethyl)benzimidazole
CID 115552755
4-(chloromethyl)-1-(2-thiophen-2-ylethyl)imidazole
CID 106720766
6-chloro-3-(2-thiophen-2-ylethyl)pyrimidin-4-one
CID 114582136
1-(2-thiophen-2-ylethyl)tetrazol-5-amine
CID 79506694

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-chloro-4-(2-thiophen-2-ylethyl)-1,2,4-triazole?
The IUPAC name of 3-tert-butyl-5-chloro-4-(2-thiophen-2-ylethyl)-1,2,4-triazole (CID 63384527) is 3-tert-butyl-5-chloro-4-(2-thiophen-2-ylethyl)-1,2,4-triazole.
What is the SMILES notation for 3-tert-butyl-5-chloro-4-(2-thiophen-2-ylethyl)-1,2,4-triazole?
The canonical SMILES for 3-tert-butyl-5-chloro-4-(2-thiophen-2-ylethyl)-1,2,4-triazole is CC(C)(C)c1nnc(Cl)n1CCc1cccs1.
What is the InChIKey of 3-tert-butyl-5-chloro-4-(2-thiophen-2-ylethyl)-1,2,4-triazole?
The InChIKey is FUYZMYLXKBHSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3S/c1-12(2,3)10-14-15-11(13)16(10)7-6-9-5-4-8-17-9/h4-5,8H,6-7H2,1-3H3.
What are the key properties of 3-tert-butyl-5-chloro-4-(2-thiophen-2-ylethyl)-1,2,4-triazole?
3-tert-butyl-5-chloro-4-(2-thiophen-2-ylethyl)-1,2,4-triazole has a molecular weight of 269.80 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-chloro-4-(2-thiophen-2-ylethyl)-1,2,4-triazole is sourced from PubChem (CID 63384527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).