4-methyl-3-[(2S)-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,2,4-triazole

C15H18N6S — CID 164640627

IUPAC4-methyl-3-[(2S)-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,2,4-triazole
SMILESCn1cnnc1[C@@H]1CCCN1Cc1cn[nH]c1-c1cccs1
InChIInChI=1S/C15H18N6S/c1-20-10-17-19-15(20)12-4-2-6-21(12)9-11-8-16-18-14(11)13-5-3-7-22-13/h3,5,7-8,10,12H,2,4,6,9H2,1H3,(H,16,18)/t12-/m0/s1
InChIKeyIRSXWHBDGBSEQI-LBPRGKRZSA-N
MW314.42 g/mol
LogP2.60
Rot. Bonds4

About 4-methyl-3-[(2S)-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,2,4-triazole

4-methyl-3-[(2S)-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,2,4-triazole (PubChem CID 164640627) has the molecular formula C15H18N6S and a molecular weight of 314.42 g/mol. Its IUPAC name is 4-methyl-3-[(2S)-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-[(2S)-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,2,4-triazole
PubChem CID164640627
Molecular FormulaC15H18N6S
Molecular Weight314.42 g/mol
Exact Mass314.13
IUPAC Name4-methyl-3-[(2S)-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,2,4-triazole
SMILESCn1cnnc1[C@@H]1CCCN1Cc1cn[nH]c1-c1cccs1
InChIInChI=1S/C15H18N6S/c1-20-10-17-19-15(20)12-4-2-6-21(12)9-11-8-16-18-14(11)13-5-3-7-22-13/h3,5,7-8,10,12H,2,4,6,9H2,1H3,(H,16,18)/t12-/m0/s1
InChIKeyIRSXWHBDGBSEQI-LBPRGKRZSA-N
XLogP2.60
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(2S)-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,2,4-triazole?
The IUPAC name of 4-methyl-3-[(2S)-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,2,4-triazole (CID 164640627) is 4-methyl-3-[(2S)-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-[(2S)-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-[(2S)-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,2,4-triazole is Cn1cnnc1[C@@H]1CCCN1Cc1cn[nH]c1-c1cccs1.
What is the InChIKey of 4-methyl-3-[(2S)-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,2,4-triazole?
The InChIKey is IRSXWHBDGBSEQI-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H18N6S/c1-20-10-17-19-15(20)12-4-2-6-21(12)9-11-8-16-18-14(11)13-5-3-7-22-13/h3,5,7-8,10,12H,2,4,6,9H2,1H3,(H,16,18)/t12-/m0/s1.
What are the key properties of 4-methyl-3-[(2S)-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,2,4-triazole?
4-methyl-3-[(2S)-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,2,4-triazole has a molecular weight of 314.42 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(2S)-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,2,4-triazole is sourced from PubChem (CID 164640627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).