N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide

C18H28N6O2 — CID 91783782

IUPACN-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCCn1c(CO)nnc1C1CC(NC(=O)CCc2c(C)nn(C)c2C)C1
InChIInChI=1S/C18H28N6O2/c1-5-24-16(10-25)20-21-18(24)13-8-14(9-13)19-17(26)7-6-15-11(2)22-23(4)12(15)3/h13-14,25H,5-10H2,1-4H3,(H,19,26)
InChIKeyKEYPONXKUBVJAJ-UHFFFAOYSA-N
MW360.46 g/mol
LogP1.14
Rot. Bonds7

About N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide

N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide (PubChem CID 91783782) has the molecular formula C18H28N6O2 and a molecular weight of 360.46 g/mol. Its IUPAC name is N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide.

Molecular Properties

Compound NameN-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
PubChem CID91783782
Molecular FormulaC18H28N6O2
Molecular Weight360.46 g/mol
Exact Mass360.23
IUPAC NameN-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCCn1c(CO)nnc1C1CC(NC(=O)CCc2c(C)nn(C)c2C)C1
InChIInChI=1S/C18H28N6O2/c1-5-24-16(10-25)20-21-18(24)13-8-14(9-13)19-17(26)7-6-15-11(2)22-23(4)12(15)3/h13-14,25H,5-10H2,1-4H3,(H,19,26)
InChIKeyKEYPONXKUBVJAJ-UHFFFAOYSA-N
XLogP1.14
TPSA97.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The IUPAC name of N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide (CID 91783782) is N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide.
What is the SMILES notation for N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The canonical SMILES for N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide is CCn1c(CO)nnc1C1CC(NC(=O)CCc2c(C)nn(C)c2C)C1.
What is the InChIKey of N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The InChIKey is KEYPONXKUBVJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O2/c1-5-24-16(10-25)20-21-18(24)13-8-14(9-13)19-17(26)7-6-15-11(2)22-23(4)12(15)3/h13-14,25H,5-10H2,1-4H3,(H,19,26).
What are the key properties of N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide?
N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide has a molecular weight of 360.46 g/mol, XLogP of 1.14, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide is sourced from PubChem (CID 91783782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).