3-(2-methylbutyl)-5-(2-propan-2-ylpyrazol-3-yl)-1-(thiophen-2-ylmethyl)-1,2,4-triazole

C18H25N5S — CID 163319227

IUPAC3-(2-methylbutyl)-5-(2-propan-2-ylpyrazol-3-yl)-1-(thiophen-2-ylmethyl)-1,2,4-triazole
SMILESCCC(C)Cc1nc(-c2ccnn2C(C)C)n(Cc2cccs2)n1
InChIInChI=1S/C18H25N5S/c1-5-14(4)11-17-20-18(16-8-9-19-23(16)13(2)3)22(21-17)12-15-7-6-10-24-15/h6-10,13-14H,5,11-12H2,1-4H3
InChIKeyWGPUPHOGONVMGU-UHFFFAOYSA-N
MW343.50 g/mol
LogP4.42
Rot. Bonds7

About 3-(2-methylbutyl)-5-(2-propan-2-ylpyrazol-3-yl)-1-(thiophen-2-ylmethyl)-1,2,4-triazole

3-(2-methylbutyl)-5-(2-propan-2-ylpyrazol-3-yl)-1-(thiophen-2-ylmethyl)-1,2,4-triazole (PubChem CID 163319227) has the molecular formula C18H25N5S and a molecular weight of 343.50 g/mol. Its IUPAC name is 3-(2-methylbutyl)-5-(2-propan-2-ylpyrazol-3-yl)-1-(thiophen-2-ylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-methylbutyl)-5-(2-propan-2-ylpyrazol-3-yl)-1-(thiophen-2-ylmethyl)-1,2,4-triazole
PubChem CID163319227
Molecular FormulaC18H25N5S
Molecular Weight343.50 g/mol
Exact Mass343.18
IUPAC Name3-(2-methylbutyl)-5-(2-propan-2-ylpyrazol-3-yl)-1-(thiophen-2-ylmethyl)-1,2,4-triazole
SMILESCCC(C)Cc1nc(-c2ccnn2C(C)C)n(Cc2cccs2)n1
InChIInChI=1S/C18H25N5S/c1-5-14(4)11-17-20-18(16-8-9-19-23(16)13(2)3)22(21-17)12-15-7-6-10-24-15/h6-10,13-14H,5,11-12H2,1-4H3
InChIKeyWGPUPHOGONVMGU-UHFFFAOYSA-N
XLogP4.42
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.50
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylbutyl)-5-(2-propan-2-ylpyrazol-3-yl)-1-(thiophen-2-ylmethyl)-1,2,4-triazole?
The IUPAC name of 3-(2-methylbutyl)-5-(2-propan-2-ylpyrazol-3-yl)-1-(thiophen-2-ylmethyl)-1,2,4-triazole (CID 163319227) is 3-(2-methylbutyl)-5-(2-propan-2-ylpyrazol-3-yl)-1-(thiophen-2-ylmethyl)-1,2,4-triazole.
What is the SMILES notation for 3-(2-methylbutyl)-5-(2-propan-2-ylpyrazol-3-yl)-1-(thiophen-2-ylmethyl)-1,2,4-triazole?
The canonical SMILES for 3-(2-methylbutyl)-5-(2-propan-2-ylpyrazol-3-yl)-1-(thiophen-2-ylmethyl)-1,2,4-triazole is CCC(C)Cc1nc(-c2ccnn2C(C)C)n(Cc2cccs2)n1.
What is the InChIKey of 3-(2-methylbutyl)-5-(2-propan-2-ylpyrazol-3-yl)-1-(thiophen-2-ylmethyl)-1,2,4-triazole?
The InChIKey is WGPUPHOGONVMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5S/c1-5-14(4)11-17-20-18(16-8-9-19-23(16)13(2)3)22(21-17)12-15-7-6-10-24-15/h6-10,13-14H,5,11-12H2,1-4H3.
What are the key properties of 3-(2-methylbutyl)-5-(2-propan-2-ylpyrazol-3-yl)-1-(thiophen-2-ylmethyl)-1,2,4-triazole?
3-(2-methylbutyl)-5-(2-propan-2-ylpyrazol-3-yl)-1-(thiophen-2-ylmethyl)-1,2,4-triazole has a molecular weight of 343.50 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylbutyl)-5-(2-propan-2-ylpyrazol-3-yl)-1-(thiophen-2-ylmethyl)-1,2,4-triazole is sourced from PubChem (CID 163319227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).