3-(cyclopropylmethoxymethyl)-N-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)ethyl]-4-fluorobenzamide

C18H23FN4O2 — CID 126807942

IUPAC3-(cyclopropylmethoxymethyl)-N-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)ethyl]-4-fluorobenzamide
SMILESCc1nnc(CCNC(=O)c2ccc(F)c(COCC3CC3)c2)n1C
InChIInChI=1S/C18H23FN4O2/c1-12-21-22-17(23(12)2)7-8-20-18(24)14-5-6-16(19)15(9-14)11-25-10-13-3-4-13/h5-6,9,13H,3-4,7-8,10-11H2,1-2H3,(H,20,24)
InChIKeyFTCUPAIRNUGNKQ-UHFFFAOYSA-N
MW346.41 g/mol
LogP2.16
Rot. Bonds8

About 3-(cyclopropylmethoxymethyl)-N-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)ethyl]-4-fluorobenzamide

3-(cyclopropylmethoxymethyl)-N-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)ethyl]-4-fluorobenzamide (PubChem CID 126807942) has the molecular formula C18H23FN4O2 and a molecular weight of 346.41 g/mol. Its IUPAC name is 3-(cyclopropylmethoxymethyl)-N-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)ethyl]-4-fluorobenzamide.

Molecular Properties

Compound Name3-(cyclopropylmethoxymethyl)-N-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)ethyl]-4-fluorobenzamide
PubChem CID126807942
Molecular FormulaC18H23FN4O2
Molecular Weight346.41 g/mol
Exact Mass346.18
IUPAC Name3-(cyclopropylmethoxymethyl)-N-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)ethyl]-4-fluorobenzamide
SMILESCc1nnc(CCNC(=O)c2ccc(F)c(COCC3CC3)c2)n1C
InChIInChI=1S/C18H23FN4O2/c1-12-21-22-17(23(12)2)7-8-20-18(24)14-5-6-16(19)15(9-14)11-25-10-13-3-4-13/h5-6,9,13H,3-4,7-8,10-11H2,1-2H3,(H,20,24)
InChIKeyFTCUPAIRNUGNKQ-UHFFFAOYSA-N
XLogP2.16
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethoxymethyl)-N-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)ethyl]-4-fluorobenzamide?
The IUPAC name of 3-(cyclopropylmethoxymethyl)-N-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)ethyl]-4-fluorobenzamide (CID 126807942) is 3-(cyclopropylmethoxymethyl)-N-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)ethyl]-4-fluorobenzamide.
What is the SMILES notation for 3-(cyclopropylmethoxymethyl)-N-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)ethyl]-4-fluorobenzamide?
The canonical SMILES for 3-(cyclopropylmethoxymethyl)-N-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)ethyl]-4-fluorobenzamide is Cc1nnc(CCNC(=O)c2ccc(F)c(COCC3CC3)c2)n1C.
What is the InChIKey of 3-(cyclopropylmethoxymethyl)-N-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)ethyl]-4-fluorobenzamide?
The InChIKey is FTCUPAIRNUGNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O2/c1-12-21-22-17(23(12)2)7-8-20-18(24)14-5-6-16(19)15(9-14)11-25-10-13-3-4-13/h5-6,9,13H,3-4,7-8,10-11H2,1-2H3,(H,20,24).
What are the key properties of 3-(cyclopropylmethoxymethyl)-N-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)ethyl]-4-fluorobenzamide?
3-(cyclopropylmethoxymethyl)-N-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)ethyl]-4-fluorobenzamide has a molecular weight of 346.41 g/mol, XLogP of 2.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethoxymethyl)-N-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)ethyl]-4-fluorobenzamide is sourced from PubChem (CID 126807942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).