(3S)-3-[[2-butyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydroisoindol-1-one

C18H21N7O — CID 97145283

IUPAC(3S)-3-[[2-butyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydroisoindol-1-one
SMILESCCCCn1nc(Cn2cncn2)nc1C[C@@H]1NC(=O)c2ccccc21
InChIInChI=1S/C18H21N7O/c1-2-3-8-25-17(22-16(23-25)10-24-12-19-11-20-24)9-15-13-6-4-5-7-14(13)18(26)21-15/h4-7,11-12,15H,2-3,8-10H2,1H3,(H,21,26)/t15-/m0/s1
InChIKeyJUDKOBMLPAWJKE-HNNXBMFYSA-N
MW351.41 g/mol
LogP1.75
Rot. Bonds7

About (3S)-3-[[2-butyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydroisoindol-1-one

(3S)-3-[[2-butyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydroisoindol-1-one (PubChem CID 97145283) has the molecular formula C18H21N7O and a molecular weight of 351.41 g/mol. Its IUPAC name is (3S)-3-[[2-butyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name(3S)-3-[[2-butyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydroisoindol-1-one
PubChem CID97145283
Molecular FormulaC18H21N7O
Molecular Weight351.41 g/mol
Exact Mass351.18
IUPAC Name(3S)-3-[[2-butyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydroisoindol-1-one
SMILESCCCCn1nc(Cn2cncn2)nc1C[C@@H]1NC(=O)c2ccccc21
InChIInChI=1S/C18H21N7O/c1-2-3-8-25-17(22-16(23-25)10-24-12-19-11-20-24)9-15-13-6-4-5-7-14(13)18(26)21-15/h4-7,11-12,15H,2-3,8-10H2,1H3,(H,21,26)/t15-/m0/s1
InChIKeyJUDKOBMLPAWJKE-HNNXBMFYSA-N
XLogP1.75
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-butyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydroisoindol-1-one?
The IUPAC name of (3S)-3-[[2-butyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydroisoindol-1-one (CID 97145283) is (3S)-3-[[2-butyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for (3S)-3-[[2-butyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for (3S)-3-[[2-butyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydroisoindol-1-one is CCCCn1nc(Cn2cncn2)nc1C[C@@H]1NC(=O)c2ccccc21.
What is the InChIKey of (3S)-3-[[2-butyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydroisoindol-1-one?
The InChIKey is JUDKOBMLPAWJKE-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21N7O/c1-2-3-8-25-17(22-16(23-25)10-24-12-19-11-20-24)9-15-13-6-4-5-7-14(13)18(26)21-15/h4-7,11-12,15H,2-3,8-10H2,1H3,(H,21,26)/t15-/m0/s1.
What are the key properties of (3S)-3-[[2-butyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydroisoindol-1-one?
(3S)-3-[[2-butyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydroisoindol-1-one has a molecular weight of 351.41 g/mol, XLogP of 1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-butyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 97145283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).