3-chloro-5-propan-2-yl-4-(1-thiophen-2-ylpropan-2-yl)-1,2,4-triazole

C12H16ClN3S — CID 63385159

IUPAC3-chloro-5-propan-2-yl-4-(1-thiophen-2-ylpropan-2-yl)-1,2,4-triazole
SMILESCC(C)c1nnc(Cl)n1C(C)Cc1cccs1
InChIInChI=1S/C12H16ClN3S/c1-8(2)11-14-15-12(13)16(11)9(3)7-10-5-4-6-17-10/h4-6,8-9H,7H2,1-3H3
InChIKeyMZBXJXSXVUJLNU-UHFFFAOYSA-N
MW269.80 g/mol
LogP3.92
Rot. Bonds4

About 3-chloro-5-propan-2-yl-4-(1-thiophen-2-ylpropan-2-yl)-1,2,4-triazole

3-chloro-5-propan-2-yl-4-(1-thiophen-2-ylpropan-2-yl)-1,2,4-triazole (PubChem CID 63385159) has the molecular formula C12H16ClN3S and a molecular weight of 269.80 g/mol. Its IUPAC name is 3-chloro-5-propan-2-yl-4-(1-thiophen-2-ylpropan-2-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-5-propan-2-yl-4-(1-thiophen-2-ylpropan-2-yl)-1,2,4-triazole
PubChem CID63385159
Molecular FormulaC12H16ClN3S
Molecular Weight269.80 g/mol
Exact Mass269.08
IUPAC Name3-chloro-5-propan-2-yl-4-(1-thiophen-2-ylpropan-2-yl)-1,2,4-triazole
SMILESCC(C)c1nnc(Cl)n1C(C)Cc1cccs1
InChIInChI=1S/C12H16ClN3S/c1-8(2)11-14-15-12(13)16(11)9(3)7-10-5-4-6-17-10/h4-6,8-9H,7H2,1-3H3
InChIKeyMZBXJXSXVUJLNU-UHFFFAOYSA-N
XLogP3.92
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.80
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-5-phenyl-4-(1-thiophen-2-ylpropan-2-yl)-1,2,4-triazole
CID 63385206
2,5-dimethyl-1-(1-thiophen-2-ylpropan-2-yl)pyrrole
CID 60723209
7-chloro-3-(1-thiophen-2-ylpropan-2-yl)-1H-benzimidazole-2-thione
CID 104836476
3-chloro-4-hexan-2-yl-5-propan-2-yl-1,2,4-triazole
CID 63385191
4-chloro-2-(2-chloroethyl)-1-(1-thiophen-2-ylpropan-2-yl)benzimidazole
CID 104838120
2-(2-chloroethyl)-5-methyl-3-(1-thiophen-2-ylpropan-2-yl)imidazo[4,5-b]pyridine
CID 81139327
6-bromo-2-(1-chloroethyl)-1-(1-thiophen-2-ylpropan-2-yl)benzimidazole
CID 65346021
4-[(3-chloro-5-propan-2-yl-1,2,4-triazol-4-yl)methyl]pyridine
CID 63385375
4-(1-thiophen-2-ylpropan-2-yl)morpholine-2,6-dione
CID 63788886
4-fluoro-1-(1-thiophen-2-ylpropan-2-yl)benzimidazol-2-amine
CID 63292479
4-tert-butyl-3-(1-thiophen-2-ylpropan-2-yl)-1H-imidazole-2-thione
CID 81335805
3-chloro-5-propyl-4-(1-thiophen-2-ylethyl)-1,2,4-triazole
CID 63385085

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-propan-2-yl-4-(1-thiophen-2-ylpropan-2-yl)-1,2,4-triazole?
The IUPAC name of 3-chloro-5-propan-2-yl-4-(1-thiophen-2-ylpropan-2-yl)-1,2,4-triazole (CID 63385159) is 3-chloro-5-propan-2-yl-4-(1-thiophen-2-ylpropan-2-yl)-1,2,4-triazole.
What is the SMILES notation for 3-chloro-5-propan-2-yl-4-(1-thiophen-2-ylpropan-2-yl)-1,2,4-triazole?
The canonical SMILES for 3-chloro-5-propan-2-yl-4-(1-thiophen-2-ylpropan-2-yl)-1,2,4-triazole is CC(C)c1nnc(Cl)n1C(C)Cc1cccs1.
What is the InChIKey of 3-chloro-5-propan-2-yl-4-(1-thiophen-2-ylpropan-2-yl)-1,2,4-triazole?
The InChIKey is MZBXJXSXVUJLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3S/c1-8(2)11-14-15-12(13)16(11)9(3)7-10-5-4-6-17-10/h4-6,8-9H,7H2,1-3H3.
What are the key properties of 3-chloro-5-propan-2-yl-4-(1-thiophen-2-ylpropan-2-yl)-1,2,4-triazole?
3-chloro-5-propan-2-yl-4-(1-thiophen-2-ylpropan-2-yl)-1,2,4-triazole has a molecular weight of 269.80 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-propan-2-yl-4-(1-thiophen-2-ylpropan-2-yl)-1,2,4-triazole is sourced from PubChem (CID 63385159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).