1-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine

C14H19FN6O — CID 66694962

IUPAC1-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine
SMILESNc1nc(N)n(-c2ccc(OCCN3CCCC3)c(F)c2)n1
InChIInChI=1S/C14H19FN6O/c15-11-9-10(21-14(17)18-13(16)19-21)3-4-12(11)22-8-7-20-5-1-2-6-20/h3-4,9H,1-2,5-8H2,(H4,16,17,18,19)
InChIKeyQLIHIZHSTURZNG-UHFFFAOYSA-N
MW306.35 g/mol
LogP1.05
Rot. Bonds5

About 1-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine

1-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine (PubChem CID 66694962) has the molecular formula C14H19FN6O and a molecular weight of 306.35 g/mol. Its IUPAC name is 1-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine
PubChem CID66694962
Molecular FormulaC14H19FN6O
Molecular Weight306.35 g/mol
Exact Mass306.16
IUPAC Name1-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine
SMILESNc1nc(N)n(-c2ccc(OCCN3CCCC3)c(F)c2)n1
InChIInChI=1S/C14H19FN6O/c15-11-9-10(21-14(17)18-13(16)19-21)3-4-12(11)22-8-7-20-5-1-2-6-20/h3-4,9H,1-2,5-8H2,(H4,16,17,18,19)
InChIKeyQLIHIZHSTURZNG-UHFFFAOYSA-N
XLogP1.05
TPSA95.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-fluoro-4-(2-pyrrolidin-1-ylethoxy)benzamide
CID 22318837
4-fluoro-3-(2-piperidin-1-ylethoxy)aniline
CID 139983014
[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-phenylmethanol
CID 23553272
3-fluoro-4-(2-pyrrolidin-1-ylethoxy)benzenesulfonyl chloride
CID 82916897
1-[2-(2-fluoro-4-propylphenoxy)ethyl]piperidine
CID 91082463
4-fluoro-2-(2-pyrrolidin-1-ylethoxy)aniline
CID 62376118
2-[2-(azocan-1-yl)ethoxy]aniline
CID 43174279
5-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-quinoxalin-2-yl-1H-1,2,4-triazole-3,5-diamine
CID 143719187
2-amino-3-fluoro-6-(2-pyrrolidin-1-ylethoxy)benzoic acid
CID 83214753
1-[2-(2,4-difluorophenoxy)ethyl]-1,4-diazepane
CID 82088956
4,5-dibromo-3,6-bis(2-piperidin-1-ylethoxy)acridine
CID 20553499
3-(difluoromethyl)-4-(2-pyrrolidin-1-ylethoxy)aniline
CID 63736374

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine (CID 66694962) is 1-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine is Nc1nc(N)n(-c2ccc(OCCN3CCCC3)c(F)c2)n1.
What is the InChIKey of 1-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine?
The InChIKey is QLIHIZHSTURZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN6O/c15-11-9-10(21-14(17)18-13(16)19-21)3-4-12(11)22-8-7-20-5-1-2-6-20/h3-4,9H,1-2,5-8H2,(H4,16,17,18,19).
What are the key properties of 1-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine?
1-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine has a molecular weight of 306.35 g/mol, XLogP of 1.05, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 66694962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).