3-thiophen-2-yl-5-(2,4,4-trimethylpentyl)-1H-1,2,4-triazole

C14H21N3S — CID 55222065

IUPAC3-thiophen-2-yl-5-(2,4,4-trimethylpentyl)-1H-1,2,4-triazole
SMILESCC(Cc1nc(-c2cccs2)n[nH]1)CC(C)(C)C
InChIInChI=1S/C14H21N3S/c1-10(9-14(2,3)4)8-12-15-13(17-16-12)11-6-5-7-18-11/h5-7,10H,8-9H2,1-4H3,(H,15,16,17)
InChIKeyWHMMRLMPAZHHJB-UHFFFAOYSA-N
MW263.41 g/mol
LogP4.15
Rot. Bonds4

About 3-thiophen-2-yl-5-(2,4,4-trimethylpentyl)-1H-1,2,4-triazole

3-thiophen-2-yl-5-(2,4,4-trimethylpentyl)-1H-1,2,4-triazole (PubChem CID 55222065) has the molecular formula C14H21N3S and a molecular weight of 263.41 g/mol. Its IUPAC name is 3-thiophen-2-yl-5-(2,4,4-trimethylpentyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-thiophen-2-yl-5-(2,4,4-trimethylpentyl)-1H-1,2,4-triazole
PubChem CID55222065
Molecular FormulaC14H21N3S
Molecular Weight263.41 g/mol
Exact Mass263.15
IUPAC Name3-thiophen-2-yl-5-(2,4,4-trimethylpentyl)-1H-1,2,4-triazole
SMILESCC(Cc1nc(-c2cccs2)n[nH]1)CC(C)(C)C
InChIInChI=1S/C14H21N3S/c1-10(9-14(2,3)4)8-12-15-13(17-16-12)11-6-5-7-18-11/h5-7,10H,8-9H2,1-4H3,(H,15,16,17)
InChIKeyWHMMRLMPAZHHJB-UHFFFAOYSA-N
XLogP4.15
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-thiophen-2-yl-5-(2,4,4-trimethylpentyl)-1H-1,2,4-triazole?
The IUPAC name of 3-thiophen-2-yl-5-(2,4,4-trimethylpentyl)-1H-1,2,4-triazole (CID 55222065) is 3-thiophen-2-yl-5-(2,4,4-trimethylpentyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-thiophen-2-yl-5-(2,4,4-trimethylpentyl)-1H-1,2,4-triazole?
The canonical SMILES for 3-thiophen-2-yl-5-(2,4,4-trimethylpentyl)-1H-1,2,4-triazole is CC(Cc1nc(-c2cccs2)n[nH]1)CC(C)(C)C.
What is the InChIKey of 3-thiophen-2-yl-5-(2,4,4-trimethylpentyl)-1H-1,2,4-triazole?
The InChIKey is WHMMRLMPAZHHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3S/c1-10(9-14(2,3)4)8-12-15-13(17-16-12)11-6-5-7-18-11/h5-7,10H,8-9H2,1-4H3,(H,15,16,17).
What are the key properties of 3-thiophen-2-yl-5-(2,4,4-trimethylpentyl)-1H-1,2,4-triazole?
3-thiophen-2-yl-5-(2,4,4-trimethylpentyl)-1H-1,2,4-triazole has a molecular weight of 263.41 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thiophen-2-yl-5-(2,4,4-trimethylpentyl)-1H-1,2,4-triazole is sourced from PubChem (CID 55222065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).