4-ethyl-2-methyl-5-[(3S)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]piperidin-3-yl]-1,2,4-triazol-3-one

C18H24N6OS — CID 95206126

IUPAC4-ethyl-2-methyl-5-[(3S)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]piperidin-3-yl]-1,2,4-triazol-3-one
SMILESCCn1c([C@H]2CCCN(Cc3ccc(-c4ccn[nH]4)s3)C2)nn(C)c1=O
InChIInChI=1S/C18H24N6OS/c1-3-24-17(21-22(2)18(24)25)13-5-4-10-23(11-13)12-14-6-7-16(26-14)15-8-9-19-20-15/h6-9,13H,3-5,10-12H2,1-2H3,(H,19,20)/t13-/m0/s1
InChIKeyHPZQSFXCBADPBK-ZDUSSCGKSA-N
MW372.50 g/mol
LogP2.43
Rot. Bonds5

About 4-ethyl-2-methyl-5-[(3S)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]piperidin-3-yl]-1,2,4-triazol-3-one

4-ethyl-2-methyl-5-[(3S)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]piperidin-3-yl]-1,2,4-triazol-3-one (PubChem CID 95206126) has the molecular formula C18H24N6OS and a molecular weight of 372.50 g/mol. Its IUPAC name is 4-ethyl-2-methyl-5-[(3S)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]piperidin-3-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-2-methyl-5-[(3S)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]piperidin-3-yl]-1,2,4-triazol-3-one
PubChem CID95206126
Molecular FormulaC18H24N6OS
Molecular Weight372.50 g/mol
Exact Mass372.17
IUPAC Name4-ethyl-2-methyl-5-[(3S)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]piperidin-3-yl]-1,2,4-triazol-3-one
SMILESCCn1c([C@H]2CCCN(Cc3ccc(-c4ccn[nH]4)s3)C2)nn(C)c1=O
InChIInChI=1S/C18H24N6OS/c1-3-24-17(21-22(2)18(24)25)13-5-4-10-23(11-13)12-14-6-7-16(26-14)15-8-9-19-20-15/h6-9,13H,3-5,10-12H2,1-2H3,(H,19,20)/t13-/m0/s1
InChIKeyHPZQSFXCBADPBK-ZDUSSCGKSA-N
XLogP2.43
TPSA71.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.50
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-methyl-5-[(3S)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]piperidin-3-yl]-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-2-methyl-5-[(3S)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]piperidin-3-yl]-1,2,4-triazol-3-one (CID 95206126) is 4-ethyl-2-methyl-5-[(3S)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]piperidin-3-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-2-methyl-5-[(3S)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]piperidin-3-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-2-methyl-5-[(3S)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]piperidin-3-yl]-1,2,4-triazol-3-one is CCn1c([C@H]2CCCN(Cc3ccc(-c4ccn[nH]4)s3)C2)nn(C)c1=O.
What is the InChIKey of 4-ethyl-2-methyl-5-[(3S)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]piperidin-3-yl]-1,2,4-triazol-3-one?
The InChIKey is HPZQSFXCBADPBK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H24N6OS/c1-3-24-17(21-22(2)18(24)25)13-5-4-10-23(11-13)12-14-6-7-16(26-14)15-8-9-19-20-15/h6-9,13H,3-5,10-12H2,1-2H3,(H,19,20)/t13-/m0/s1.
What are the key properties of 4-ethyl-2-methyl-5-[(3S)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]piperidin-3-yl]-1,2,4-triazol-3-one?
4-ethyl-2-methyl-5-[(3S)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]piperidin-3-yl]-1,2,4-triazol-3-one has a molecular weight of 372.50 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-methyl-5-[(3S)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]piperidin-3-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 95206126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).