1-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-3-N-[(2S)-3-methoxybutan-2-yl]-5-methylbenzene-1,3-diamine

C20H23F2N5O — CID 134606261

IUPAC1-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-3-N-[(2S)-3-methoxybutan-2-yl]-5-methylbenzene-1,3-diamine
SMILESCOC(C)[C@H](C)Nc1cc(C)cc(Nc2ncn(-c3cc(F)cc(F)c3)n2)c1
InChIInChI=1S/C20H23F2N5O/c1-12-5-17(24-13(2)14(3)28-4)10-18(6-12)25-20-23-11-27(26-20)19-8-15(21)7-16(22)9-19/h5-11,13-14,24H,1-4H3,(H,25,26)/t13-,14?/m0/s1
InChIKeyVDJAWEQAQUGRLZ-LSLKUGRBSA-N
MW387.43 g/mol
LogP4.43
Rot. Bonds7

About 1-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-3-N-[(2S)-3-methoxybutan-2-yl]-5-methylbenzene-1,3-diamine

1-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-3-N-[(2S)-3-methoxybutan-2-yl]-5-methylbenzene-1,3-diamine (PubChem CID 134606261) has the molecular formula C20H23F2N5O and a molecular weight of 387.43 g/mol. Its IUPAC name is 1-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-3-N-[(2S)-3-methoxybutan-2-yl]-5-methylbenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-3-N-[(2S)-3-methoxybutan-2-yl]-5-methylbenzene-1,3-diamine
PubChem CID134606261
Molecular FormulaC20H23F2N5O
Molecular Weight387.43 g/mol
Exact Mass387.19
IUPAC Name1-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-3-N-[(2S)-3-methoxybutan-2-yl]-5-methylbenzene-1,3-diamine
SMILESCOC(C)[C@H](C)Nc1cc(C)cc(Nc2ncn(-c3cc(F)cc(F)c3)n2)c1
InChIInChI=1S/C20H23F2N5O/c1-12-5-17(24-13(2)14(3)28-4)10-18(6-12)25-20-23-11-27(26-20)19-8-15(21)7-16(22)9-19/h5-11,13-14,24H,1-4H3,(H,25,26)/t13-,14?/m0/s1
InChIKeyVDJAWEQAQUGRLZ-LSLKUGRBSA-N
XLogP4.43
TPSA64.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-3-N-[(2S)-3-methoxybutan-2-yl]-5-methylbenzene-1,3-diamine?
The IUPAC name of 1-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-3-N-[(2S)-3-methoxybutan-2-yl]-5-methylbenzene-1,3-diamine (CID 134606261) is 1-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-3-N-[(2S)-3-methoxybutan-2-yl]-5-methylbenzene-1,3-diamine.
What is the SMILES notation for 1-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-3-N-[(2S)-3-methoxybutan-2-yl]-5-methylbenzene-1,3-diamine?
The canonical SMILES for 1-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-3-N-[(2S)-3-methoxybutan-2-yl]-5-methylbenzene-1,3-diamine is COC(C)[C@H](C)Nc1cc(C)cc(Nc2ncn(-c3cc(F)cc(F)c3)n2)c1.
What is the InChIKey of 1-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-3-N-[(2S)-3-methoxybutan-2-yl]-5-methylbenzene-1,3-diamine?
The InChIKey is VDJAWEQAQUGRLZ-LSLKUGRBSA-N. The full InChI is InChI=1S/C20H23F2N5O/c1-12-5-17(24-13(2)14(3)28-4)10-18(6-12)25-20-23-11-27(26-20)19-8-15(21)7-16(22)9-19/h5-11,13-14,24H,1-4H3,(H,25,26)/t13-,14?/m0/s1.
What are the key properties of 1-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-3-N-[(2S)-3-methoxybutan-2-yl]-5-methylbenzene-1,3-diamine?
1-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-3-N-[(2S)-3-methoxybutan-2-yl]-5-methylbenzene-1,3-diamine has a molecular weight of 387.43 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-3-N-[(2S)-3-methoxybutan-2-yl]-5-methylbenzene-1,3-diamine is sourced from PubChem (CID 134606261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).