(5-methylthiophen-2-yl)-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone

C12H14N4OS — CID 99877410

IUPAC(5-methylthiophen-2-yl)-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CC[C@H](n3ccnn3)C2)s1
InChIInChI=1S/C12H14N4OS/c1-9-2-3-11(18-9)12(17)15-6-4-10(8-15)16-7-5-13-14-16/h2-3,5,7,10H,4,6,8H2,1H3/t10-/m0/s1
InChIKeyNSDPNSFGCOYXRP-JTQLQIEISA-N
MW262.34 g/mol
LogP1.74
Rot. Bonds2

About (5-methylthiophen-2-yl)-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone

(5-methylthiophen-2-yl)-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone (PubChem CID 99877410) has the molecular formula C12H14N4OS and a molecular weight of 262.34 g/mol. Its IUPAC name is (5-methylthiophen-2-yl)-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5-methylthiophen-2-yl)-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone
PubChem CID99877410
Molecular FormulaC12H14N4OS
Molecular Weight262.34 g/mol
Exact Mass262.09
IUPAC Name(5-methylthiophen-2-yl)-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CC[C@H](n3ccnn3)C2)s1
InChIInChI=1S/C12H14N4OS/c1-9-2-3-11(18-9)12(17)15-6-4-10(8-15)16-7-5-13-14-16/h2-3,5,7,10H,4,6,8H2,1H3/t10-/m0/s1
InChIKeyNSDPNSFGCOYXRP-JTQLQIEISA-N
XLogP1.74
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-methylthiophen-2-yl)-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of (5-methylthiophen-2-yl)-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone (CID 99877410) is (5-methylthiophen-2-yl)-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (5-methylthiophen-2-yl)-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (5-methylthiophen-2-yl)-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone is Cc1ccc(C(=O)N2CC[C@H](n3ccnn3)C2)s1.
What is the InChIKey of (5-methylthiophen-2-yl)-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone?
The InChIKey is NSDPNSFGCOYXRP-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14N4OS/c1-9-2-3-11(18-9)12(17)15-6-4-10(8-15)16-7-5-13-14-16/h2-3,5,7,10H,4,6,8H2,1H3/t10-/m0/s1.
What are the key properties of (5-methylthiophen-2-yl)-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone?
(5-methylthiophen-2-yl)-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone has a molecular weight of 262.34 g/mol, XLogP of 1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methylthiophen-2-yl)-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 99877410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).