1-butyl-3-methyl-5-(1,3,5-trimethylpyrazol-4-yl)-1,2,4-triazole

C13H21N5 — CID 72892564

IUPAC1-butyl-3-methyl-5-(1,3,5-trimethylpyrazol-4-yl)-1,2,4-triazole
SMILESCCCCn1nc(C)nc1-c1c(C)nn(C)c1C
InChIInChI=1S/C13H21N5/c1-6-7-8-18-13(14-11(4)16-18)12-9(2)15-17(5)10(12)3/h6-8H2,1-5H3
InChIKeyWGTSJKVHLZVPOJ-UHFFFAOYSA-N
MW247.35 g/mol
LogP2.40
Rot. Bonds4

About 1-butyl-3-methyl-5-(1,3,5-trimethylpyrazol-4-yl)-1,2,4-triazole

1-butyl-3-methyl-5-(1,3,5-trimethylpyrazol-4-yl)-1,2,4-triazole (PubChem CID 72892564) has the molecular formula C13H21N5 and a molecular weight of 247.35 g/mol. Its IUPAC name is 1-butyl-3-methyl-5-(1,3,5-trimethylpyrazol-4-yl)-1,2,4-triazole.

Molecular Properties

Compound Name1-butyl-3-methyl-5-(1,3,5-trimethylpyrazol-4-yl)-1,2,4-triazole
PubChem CID72892564
Molecular FormulaC13H21N5
Molecular Weight247.35 g/mol
Exact Mass247.18
IUPAC Name1-butyl-3-methyl-5-(1,3,5-trimethylpyrazol-4-yl)-1,2,4-triazole
SMILESCCCCn1nc(C)nc1-c1c(C)nn(C)c1C
InChIInChI=1S/C13H21N5/c1-6-7-8-18-13(14-11(4)16-18)12-9(2)15-17(5)10(12)3/h6-8H2,1-5H3
InChIKeyWGTSJKVHLZVPOJ-UHFFFAOYSA-N
XLogP2.40
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.35
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methyl-5-(1,3,5-trimethylpyrazol-4-yl)-1,2,4-triazole?
The IUPAC name of 1-butyl-3-methyl-5-(1,3,5-trimethylpyrazol-4-yl)-1,2,4-triazole (CID 72892564) is 1-butyl-3-methyl-5-(1,3,5-trimethylpyrazol-4-yl)-1,2,4-triazole.
What is the SMILES notation for 1-butyl-3-methyl-5-(1,3,5-trimethylpyrazol-4-yl)-1,2,4-triazole?
The canonical SMILES for 1-butyl-3-methyl-5-(1,3,5-trimethylpyrazol-4-yl)-1,2,4-triazole is CCCCn1nc(C)nc1-c1c(C)nn(C)c1C.
What is the InChIKey of 1-butyl-3-methyl-5-(1,3,5-trimethylpyrazol-4-yl)-1,2,4-triazole?
The InChIKey is WGTSJKVHLZVPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5/c1-6-7-8-18-13(14-11(4)16-18)12-9(2)15-17(5)10(12)3/h6-8H2,1-5H3.
What are the key properties of 1-butyl-3-methyl-5-(1,3,5-trimethylpyrazol-4-yl)-1,2,4-triazole?
1-butyl-3-methyl-5-(1,3,5-trimethylpyrazol-4-yl)-1,2,4-triazole has a molecular weight of 247.35 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methyl-5-(1,3,5-trimethylpyrazol-4-yl)-1,2,4-triazole is sourced from PubChem (CID 72892564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).