(4-chloro-1-ethylpyrazol-3-yl)-[4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]methanone

C16H23ClN6OS — CID 50965310

IUPAC(4-chloro-1-ethylpyrazol-3-yl)-[4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]methanone
SMILESCCn1cc(Cl)c(C(=O)N2CCC(Cc3nnc(SC)n3C)CC2)n1
InChIInChI=1S/C16H23ClN6OS/c1-4-23-10-12(17)14(20-23)15(24)22-7-5-11(6-8-22)9-13-18-19-16(25-3)21(13)2/h10-11H,4-9H2,1-3H3
InChIKeyNLADGRZASXVADD-UHFFFAOYSA-N
MW382.92 g/mol
LogP2.50
Rot. Bonds5

About (4-chloro-1-ethylpyrazol-3-yl)-[4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]methanone

(4-chloro-1-ethylpyrazol-3-yl)-[4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]methanone (PubChem CID 50965310) has the molecular formula C16H23ClN6OS and a molecular weight of 382.92 g/mol. Its IUPAC name is (4-chloro-1-ethylpyrazol-3-yl)-[4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-1-ethylpyrazol-3-yl)-[4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]methanone
PubChem CID50965310
Molecular FormulaC16H23ClN6OS
Molecular Weight382.92 g/mol
Exact Mass382.13
IUPAC Name(4-chloro-1-ethylpyrazol-3-yl)-[4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]methanone
SMILESCCn1cc(Cl)c(C(=O)N2CCC(Cc3nnc(SC)n3C)CC2)n1
InChIInChI=1S/C16H23ClN6OS/c1-4-23-10-12(17)14(20-23)15(24)22-7-5-11(6-8-22)9-13-18-19-16(25-3)21(13)2/h10-11H,4-9H2,1-3H3
InChIKeyNLADGRZASXVADD-UHFFFAOYSA-N
XLogP2.50
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.92
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-1-ethylpyrazol-3-yl)-[4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]methanone?
The IUPAC name of (4-chloro-1-ethylpyrazol-3-yl)-[4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]methanone (CID 50965310) is (4-chloro-1-ethylpyrazol-3-yl)-[4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]methanone.
What is the SMILES notation for (4-chloro-1-ethylpyrazol-3-yl)-[4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]methanone?
The canonical SMILES for (4-chloro-1-ethylpyrazol-3-yl)-[4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]methanone is CCn1cc(Cl)c(C(=O)N2CCC(Cc3nnc(SC)n3C)CC2)n1.
What is the InChIKey of (4-chloro-1-ethylpyrazol-3-yl)-[4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]methanone?
The InChIKey is NLADGRZASXVADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN6OS/c1-4-23-10-12(17)14(20-23)15(24)22-7-5-11(6-8-22)9-13-18-19-16(25-3)21(13)2/h10-11H,4-9H2,1-3H3.
What are the key properties of (4-chloro-1-ethylpyrazol-3-yl)-[4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]methanone?
(4-chloro-1-ethylpyrazol-3-yl)-[4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]methanone has a molecular weight of 382.92 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1-ethylpyrazol-3-yl)-[4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 50965310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).