1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3-methylsulfanylpropan-1-one

C16H25N7OS — CID 72889553

IUPAC1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3-methylsulfanylpropan-1-one
SMILESCCn1c(Cn2cncn2)nnc1C1CCN(C(=O)CCSC)CC1
InChIInChI=1S/C16H25N7OS/c1-3-23-14(10-22-12-17-11-18-22)19-20-16(23)13-4-7-21(8-5-13)15(24)6-9-25-2/h11-13H,3-10H2,1-2H3
InChIKeyUPALHVDDEDIOAS-UHFFFAOYSA-N
MW363.49 g/mol
LogP1.40
Rot. Bonds7

About 1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3-methylsulfanylpropan-1-one

1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3-methylsulfanylpropan-1-one (PubChem CID 72889553) has the molecular formula C16H25N7OS and a molecular weight of 363.49 g/mol. Its IUPAC name is 1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3-methylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3-methylsulfanylpropan-1-one
PubChem CID72889553
Molecular FormulaC16H25N7OS
Molecular Weight363.49 g/mol
Exact Mass363.18
IUPAC Name1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3-methylsulfanylpropan-1-one
SMILESCCn1c(Cn2cncn2)nnc1C1CCN(C(=O)CCSC)CC1
InChIInChI=1S/C16H25N7OS/c1-3-23-14(10-22-12-17-11-18-22)19-20-16(23)13-4-7-21(8-5-13)15(24)6-9-25-2/h11-13H,3-10H2,1-2H3
InChIKeyUPALHVDDEDIOAS-UHFFFAOYSA-N
XLogP1.40
TPSA81.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3-methylsulfanylpropan-1-one?
The IUPAC name of 1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3-methylsulfanylpropan-1-one (CID 72889553) is 1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3-methylsulfanylpropan-1-one.
What is the SMILES notation for 1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3-methylsulfanylpropan-1-one?
The canonical SMILES for 1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3-methylsulfanylpropan-1-one is CCn1c(Cn2cncn2)nnc1C1CCN(C(=O)CCSC)CC1.
What is the InChIKey of 1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3-methylsulfanylpropan-1-one?
The InChIKey is UPALHVDDEDIOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N7OS/c1-3-23-14(10-22-12-17-11-18-22)19-20-16(23)13-4-7-21(8-5-13)15(24)6-9-25-2/h11-13H,3-10H2,1-2H3.
What are the key properties of 1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3-methylsulfanylpropan-1-one?
1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3-methylsulfanylpropan-1-one has a molecular weight of 363.49 g/mol, XLogP of 1.40, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3-methylsulfanylpropan-1-one is sourced from PubChem (CID 72889553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).