1-butyl-3-(2-methylpropyl)-5-[(2S)-1-methylpyrrolidin-2-yl]-1,2,4-triazole

C15H28N4 — CID 131907728

IUPAC1-butyl-3-(2-methylpropyl)-5-[(2S)-1-methylpyrrolidin-2-yl]-1,2,4-triazole
SMILESCCCCn1nc(CC(C)C)nc1[C@@H]1CCCN1C
InChIInChI=1S/C15H28N4/c1-5-6-10-19-15(13-8-7-9-18(13)4)16-14(17-19)11-12(2)3/h12-13H,5-11H2,1-4H3/t13-/m0/s1
InChIKeyBMFUKTLQJNUJHO-ZDUSSCGKSA-N
MW264.42 g/mol
LogP3.04
Rot. Bonds6

About 1-butyl-3-(2-methylpropyl)-5-[(2S)-1-methylpyrrolidin-2-yl]-1,2,4-triazole

1-butyl-3-(2-methylpropyl)-5-[(2S)-1-methylpyrrolidin-2-yl]-1,2,4-triazole (PubChem CID 131907728) has the molecular formula C15H28N4 and a molecular weight of 264.42 g/mol. Its IUPAC name is 1-butyl-3-(2-methylpropyl)-5-[(2S)-1-methylpyrrolidin-2-yl]-1,2,4-triazole.

Molecular Properties

Compound Name1-butyl-3-(2-methylpropyl)-5-[(2S)-1-methylpyrrolidin-2-yl]-1,2,4-triazole
PubChem CID131907728
Molecular FormulaC15H28N4
Molecular Weight264.42 g/mol
Exact Mass264.23
IUPAC Name1-butyl-3-(2-methylpropyl)-5-[(2S)-1-methylpyrrolidin-2-yl]-1,2,4-triazole
SMILESCCCCn1nc(CC(C)C)nc1[C@@H]1CCCN1C
InChIInChI=1S/C15H28N4/c1-5-6-10-19-15(13-8-7-9-18(13)4)16-14(17-19)11-12(2)3/h12-13H,5-11H2,1-4H3/t13-/m0/s1
InChIKeyBMFUKTLQJNUJHO-ZDUSSCGKSA-N
XLogP3.04
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.42
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(2-methylpropyl)-5-[(2S)-1-methylpyrrolidin-2-yl]-1,2,4-triazole?
The IUPAC name of 1-butyl-3-(2-methylpropyl)-5-[(2S)-1-methylpyrrolidin-2-yl]-1,2,4-triazole (CID 131907728) is 1-butyl-3-(2-methylpropyl)-5-[(2S)-1-methylpyrrolidin-2-yl]-1,2,4-triazole.
What is the SMILES notation for 1-butyl-3-(2-methylpropyl)-5-[(2S)-1-methylpyrrolidin-2-yl]-1,2,4-triazole?
The canonical SMILES for 1-butyl-3-(2-methylpropyl)-5-[(2S)-1-methylpyrrolidin-2-yl]-1,2,4-triazole is CCCCn1nc(CC(C)C)nc1[C@@H]1CCCN1C.
What is the InChIKey of 1-butyl-3-(2-methylpropyl)-5-[(2S)-1-methylpyrrolidin-2-yl]-1,2,4-triazole?
The InChIKey is BMFUKTLQJNUJHO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H28N4/c1-5-6-10-19-15(13-8-7-9-18(13)4)16-14(17-19)11-12(2)3/h12-13H,5-11H2,1-4H3/t13-/m0/s1.
What are the key properties of 1-butyl-3-(2-methylpropyl)-5-[(2S)-1-methylpyrrolidin-2-yl]-1,2,4-triazole?
1-butyl-3-(2-methylpropyl)-5-[(2S)-1-methylpyrrolidin-2-yl]-1,2,4-triazole has a molecular weight of 264.42 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(2-methylpropyl)-5-[(2S)-1-methylpyrrolidin-2-yl]-1,2,4-triazole is sourced from PubChem (CID 131907728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).