N-[(R)-(4,5-dimethyl-1,2,4-triazol-3-yl)-phenylmethyl]-4-fluoro-3-methylbenzamide

C19H19FN4O — CID 97185508

IUPACN-[(R)-(4,5-dimethyl-1,2,4-triazol-3-yl)-phenylmethyl]-4-fluoro-3-methylbenzamide
SMILESCc1cc(C(=O)N[C@H](c2ccccc2)c2nnc(C)n2C)ccc1F
InChIInChI=1S/C19H19FN4O/c1-12-11-15(9-10-16(12)20)19(25)21-17(14-7-5-4-6-8-14)18-23-22-13(2)24(18)3/h4-11,17H,1-3H3,(H,21,25)/t17-/m1/s1
InChIKeyWKLFMJNPQJZRMR-QGZVFWFLSA-N
MW338.39 g/mol
LogP3.09
Rot. Bonds4

About N-[(R)-(4,5-dimethyl-1,2,4-triazol-3-yl)-phenylmethyl]-4-fluoro-3-methylbenzamide

N-[(R)-(4,5-dimethyl-1,2,4-triazol-3-yl)-phenylmethyl]-4-fluoro-3-methylbenzamide (PubChem CID 97185508) has the molecular formula C19H19FN4O and a molecular weight of 338.39 g/mol. Its IUPAC name is N-[(R)-(4,5-dimethyl-1,2,4-triazol-3-yl)-phenylmethyl]-4-fluoro-3-methylbenzamide.

Molecular Properties

Compound NameN-[(R)-(4,5-dimethyl-1,2,4-triazol-3-yl)-phenylmethyl]-4-fluoro-3-methylbenzamide
PubChem CID97185508
Molecular FormulaC19H19FN4O
Molecular Weight338.39 g/mol
Exact Mass338.15
IUPAC NameN-[(R)-(4,5-dimethyl-1,2,4-triazol-3-yl)-phenylmethyl]-4-fluoro-3-methylbenzamide
SMILESCc1cc(C(=O)N[C@H](c2ccccc2)c2nnc(C)n2C)ccc1F
InChIInChI=1S/C19H19FN4O/c1-12-11-15(9-10-16(12)20)19(25)21-17(14-7-5-4-6-8-14)18-23-22-13(2)24(18)3/h4-11,17H,1-3H3,(H,21,25)/t17-/m1/s1
InChIKeyWKLFMJNPQJZRMR-QGZVFWFLSA-N
XLogP3.09
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(R)-(4,5-dimethyl-1,2,4-triazol-3-yl)-phenylmethyl]-4-fluoro-3-methylbenzamide?
The IUPAC name of N-[(R)-(4,5-dimethyl-1,2,4-triazol-3-yl)-phenylmethyl]-4-fluoro-3-methylbenzamide (CID 97185508) is N-[(R)-(4,5-dimethyl-1,2,4-triazol-3-yl)-phenylmethyl]-4-fluoro-3-methylbenzamide.
What is the SMILES notation for N-[(R)-(4,5-dimethyl-1,2,4-triazol-3-yl)-phenylmethyl]-4-fluoro-3-methylbenzamide?
The canonical SMILES for N-[(R)-(4,5-dimethyl-1,2,4-triazol-3-yl)-phenylmethyl]-4-fluoro-3-methylbenzamide is Cc1cc(C(=O)N[C@H](c2ccccc2)c2nnc(C)n2C)ccc1F.
What is the InChIKey of N-[(R)-(4,5-dimethyl-1,2,4-triazol-3-yl)-phenylmethyl]-4-fluoro-3-methylbenzamide?
The InChIKey is WKLFMJNPQJZRMR-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H19FN4O/c1-12-11-15(9-10-16(12)20)19(25)21-17(14-7-5-4-6-8-14)18-23-22-13(2)24(18)3/h4-11,17H,1-3H3,(H,21,25)/t17-/m1/s1.
What are the key properties of N-[(R)-(4,5-dimethyl-1,2,4-triazol-3-yl)-phenylmethyl]-4-fluoro-3-methylbenzamide?
N-[(R)-(4,5-dimethyl-1,2,4-triazol-3-yl)-phenylmethyl]-4-fluoro-3-methylbenzamide has a molecular weight of 338.39 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-(4,5-dimethyl-1,2,4-triazol-3-yl)-phenylmethyl]-4-fluoro-3-methylbenzamide is sourced from PubChem (CID 97185508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).