3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-N-[(2-methoxy-4-methylphenyl)methyl]propanamide

C22H32N4O2 — CID 121346061

IUPAC3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-N-[(2-methoxy-4-methylphenyl)methyl]propanamide
SMILESCOc1cc(C)ccc1CNC(=O)CCc1nnc(CCC(C)C)n1C1CC1
InChIInChI=1S/C22H32N4O2/c1-15(2)5-10-20-24-25-21(26(20)18-8-9-18)11-12-22(27)23-14-17-7-6-16(3)13-19(17)28-4/h6-7,13,15,18H,5,8-12,14H2,1-4H3,(H,23,27)
InChIKeyMUSAPQCREGRGNF-UHFFFAOYSA-N
MW384.52 g/mol
LogP3.77
Rot. Bonds10

About 3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-N-[(2-methoxy-4-methylphenyl)methyl]propanamide

3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-N-[(2-methoxy-4-methylphenyl)methyl]propanamide (PubChem CID 121346061) has the molecular formula C22H32N4O2 and a molecular weight of 384.52 g/mol. Its IUPAC name is 3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-N-[(2-methoxy-4-methylphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-N-[(2-methoxy-4-methylphenyl)methyl]propanamide
PubChem CID121346061
Molecular FormulaC22H32N4O2
Molecular Weight384.52 g/mol
Exact Mass384.25
IUPAC Name3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-N-[(2-methoxy-4-methylphenyl)methyl]propanamide
SMILESCOc1cc(C)ccc1CNC(=O)CCc1nnc(CCC(C)C)n1C1CC1
InChIInChI=1S/C22H32N4O2/c1-15(2)5-10-20-24-25-21(26(20)18-8-9-18)11-12-22(27)23-14-17-7-6-16(3)13-19(17)28-4/h6-7,13,15,18H,5,8-12,14H2,1-4H3,(H,23,27)
InChIKeyMUSAPQCREGRGNF-UHFFFAOYSA-N
XLogP3.77
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-N-[(2-methoxy-4-methylphenyl)methyl]propanamide?
The IUPAC name of 3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-N-[(2-methoxy-4-methylphenyl)methyl]propanamide (CID 121346061) is 3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-N-[(2-methoxy-4-methylphenyl)methyl]propanamide.
What is the SMILES notation for 3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-N-[(2-methoxy-4-methylphenyl)methyl]propanamide?
The canonical SMILES for 3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-N-[(2-methoxy-4-methylphenyl)methyl]propanamide is COc1cc(C)ccc1CNC(=O)CCc1nnc(CCC(C)C)n1C1CC1.
What is the InChIKey of 3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-N-[(2-methoxy-4-methylphenyl)methyl]propanamide?
The InChIKey is MUSAPQCREGRGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2/c1-15(2)5-10-20-24-25-21(26(20)18-8-9-18)11-12-22(27)23-14-17-7-6-16(3)13-19(17)28-4/h6-7,13,15,18H,5,8-12,14H2,1-4H3,(H,23,27).
What are the key properties of 3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-N-[(2-methoxy-4-methylphenyl)methyl]propanamide?
3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-N-[(2-methoxy-4-methylphenyl)methyl]propanamide has a molecular weight of 384.52 g/mol, XLogP of 3.77, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-N-[(2-methoxy-4-methylphenyl)methyl]propanamide is sourced from PubChem (CID 121346061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).