1-(2-fluorophenyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine

C17H18FN5O3 — CID 58976724

IUPAC1-(2-fluorophenyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine
SMILESCOc1cc(Nc2nc(N)n(-c3ccccc3F)n2)cc(OC)c1OC
InChIInChI=1S/C17H18FN5O3/c1-24-13-8-10(9-14(25-2)15(13)26-3)20-17-21-16(19)23(22-17)12-7-5-4-6-11(12)18/h4-9H,1-3H3,(H3,19,20,21,22)
InChIKeyFFTAZRSRPCJBRM-UHFFFAOYSA-N
MW359.36 g/mol
LogP2.76
Rot. Bonds6

About 1-(2-fluorophenyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine

1-(2-fluorophenyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine (PubChem CID 58976724) has the molecular formula C17H18FN5O3 and a molecular weight of 359.36 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine
PubChem CID58976724
Molecular FormulaC17H18FN5O3
Molecular Weight359.36 g/mol
Exact Mass359.14
IUPAC Name1-(2-fluorophenyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine
SMILESCOc1cc(Nc2nc(N)n(-c3ccccc3F)n2)cc(OC)c1OC
InChIInChI=1S/C17H18FN5O3/c1-24-13-8-10(9-14(25-2)15(13)26-3)20-17-21-16(19)23(22-17)12-7-5-4-6-11(12)18/h4-9H,1-3H3,(H3,19,20,21,22)
InChIKeyFFTAZRSRPCJBRM-UHFFFAOYSA-N
XLogP2.76
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 56595554
CID 56595556
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CID 56595557
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CID 1259985
CID 1259985
CID 56595555
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CID 155540837
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CID 3378546
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CID 9949363

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-(2-fluorophenyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine (CID 58976724) is 1-(2-fluorophenyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-(2-fluorophenyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-(2-fluorophenyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine is COc1cc(Nc2nc(N)n(-c3ccccc3F)n2)cc(OC)c1OC.
What is the InChIKey of 1-(2-fluorophenyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine?
The InChIKey is FFTAZRSRPCJBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5O3/c1-24-13-8-10(9-14(25-2)15(13)26-3)20-17-21-16(19)23(22-17)12-7-5-4-6-11(12)18/h4-9H,1-3H3,(H3,19,20,21,22).
What are the key properties of 1-(2-fluorophenyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine?
1-(2-fluorophenyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine has a molecular weight of 359.36 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 58976724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).