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

C15H16N6OS — CID 99977800

IUPAC[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-(3-thiophen-3-yl-1H-pyrazol-5-yl)methanone
SMILESCc1nc([C@@H]2CCCN2C(=O)c2cc(-c3ccsc3)n[nH]2)n[nH]1
InChIInChI=1S/C15H16N6OS/c1-9-16-14(20-17-9)13-3-2-5-21(13)15(22)12-7-11(18-19-12)10-4-6-23-8-10/h4,6-8,13H,2-3,5H2,1H3,(H,18,19)(H,16,17,20)/t13-/m0/s1
InChIKeyWHUIYDIOLCBWMB-ZDUSSCGKSA-N
MW328.40 g/mol
LogP2.54
Rot. Bonds3

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

[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-(3-thiophen-3-yl-1H-pyrazol-5-yl)methanone (PubChem CID 99977800) has the molecular formula C15H16N6OS and a molecular weight of 328.40 g/mol. Its IUPAC name is [(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-(3-thiophen-3-yl-1H-pyrazol-5-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-(3-thiophen-3-yl-1H-pyrazol-5-yl)methanone
PubChem CID99977800
Molecular FormulaC15H16N6OS
Molecular Weight328.40 g/mol
Exact Mass328.11
IUPAC Name[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-(3-thiophen-3-yl-1H-pyrazol-5-yl)methanone
SMILESCc1nc([C@@H]2CCCN2C(=O)c2cc(-c3ccsc3)n[nH]2)n[nH]1
InChIInChI=1S/C15H16N6OS/c1-9-16-14(20-17-9)13-3-2-5-21(13)15(22)12-7-11(18-19-12)10-4-6-23-8-10/h4,6-8,13H,2-3,5H2,1H3,(H,18,19)(H,16,17,20)/t13-/m0/s1
InChIKeyWHUIYDIOLCBWMB-ZDUSSCGKSA-N
XLogP2.54
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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(5-methyl-1H-indol-2-yl)-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone
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1-methyl-6-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-1-carbonyl]-3,4-dihydroquinolin-2-one
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[3-(2-methylphenyl)piperidin-1-yl]-(3-thiophen-3-yl-1H-pyrazol-5-yl)methanone
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[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone
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1H-indazol-3-yl-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-(3-thiophen-3-yl-1H-pyrazol-5-yl)methanone?
The IUPAC name of [(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-(3-thiophen-3-yl-1H-pyrazol-5-yl)methanone (CID 99977800) is [(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-(3-thiophen-3-yl-1H-pyrazol-5-yl)methanone.
What is the SMILES notation for [(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-(3-thiophen-3-yl-1H-pyrazol-5-yl)methanone?
The canonical SMILES for [(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-(3-thiophen-3-yl-1H-pyrazol-5-yl)methanone is Cc1nc([C@@H]2CCCN2C(=O)c2cc(-c3ccsc3)n[nH]2)n[nH]1.
What is the InChIKey of [(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-(3-thiophen-3-yl-1H-pyrazol-5-yl)methanone?
The InChIKey is WHUIYDIOLCBWMB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H16N6OS/c1-9-16-14(20-17-9)13-3-2-5-21(13)15(22)12-7-11(18-19-12)10-4-6-23-8-10/h4,6-8,13H,2-3,5H2,1H3,(H,18,19)(H,16,17,20)/t13-/m0/s1.
What are the key properties of [(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-(3-thiophen-3-yl-1H-pyrazol-5-yl)methanone?
[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-(3-thiophen-3-yl-1H-pyrazol-5-yl)methanone has a molecular weight of 328.40 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-(3-thiophen-3-yl-1H-pyrazol-5-yl)methanone is sourced from PubChem (CID 99977800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).