N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-fluoro-4-(1,2,4-triazol-1-yl)aniline

C14H15FN4O — CID 62064592

IUPACN-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-fluoro-4-(1,2,4-triazol-1-yl)aniline
SMILESFc1cc(NCC2CCC=CO2)ccc1-n1cncn1
InChIInChI=1S/C14H15FN4O/c15-13-7-11(17-8-12-3-1-2-6-20-12)4-5-14(13)19-10-16-9-18-19/h2,4-7,9-10,12,17H,1,3,8H2
InChIKeyZFWSLMOPBVUGTN-UHFFFAOYSA-N
MW274.30 g/mol
LogP2.51
Rot. Bonds4

About N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-fluoro-4-(1,2,4-triazol-1-yl)aniline

N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-fluoro-4-(1,2,4-triazol-1-yl)aniline (PubChem CID 62064592) has the molecular formula C14H15FN4O and a molecular weight of 274.30 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-fluoro-4-(1,2,4-triazol-1-yl)aniline.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-fluoro-4-(1,2,4-triazol-1-yl)aniline
PubChem CID62064592
Molecular FormulaC14H15FN4O
Molecular Weight274.30 g/mol
Exact Mass274.12
IUPAC NameN-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-fluoro-4-(1,2,4-triazol-1-yl)aniline
SMILESFc1cc(NCC2CCC=CO2)ccc1-n1cncn1
InChIInChI=1S/C14H15FN4O/c15-13-7-11(17-8-12-3-1-2-6-20-12)4-5-14(13)19-10-16-9-18-19/h2,4-7,9-10,12,17H,1,3,8H2
InChIKeyZFWSLMOPBVUGTN-UHFFFAOYSA-N
XLogP2.51
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-fluoro-4-(1,2,4-triazol-1-yl)aniline?
The IUPAC name of N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-fluoro-4-(1,2,4-triazol-1-yl)aniline (CID 62064592) is N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-fluoro-4-(1,2,4-triazol-1-yl)aniline.
What is the SMILES notation for N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-fluoro-4-(1,2,4-triazol-1-yl)aniline?
The canonical SMILES for N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-fluoro-4-(1,2,4-triazol-1-yl)aniline is Fc1cc(NCC2CCC=CO2)ccc1-n1cncn1.
What is the InChIKey of N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-fluoro-4-(1,2,4-triazol-1-yl)aniline?
The InChIKey is ZFWSLMOPBVUGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN4O/c15-13-7-11(17-8-12-3-1-2-6-20-12)4-5-14(13)19-10-16-9-18-19/h2,4-7,9-10,12,17H,1,3,8H2.
What are the key properties of N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-fluoro-4-(1,2,4-triazol-1-yl)aniline?
N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-fluoro-4-(1,2,4-triazol-1-yl)aniline has a molecular weight of 274.30 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-fluoro-4-(1,2,4-triazol-1-yl)aniline is sourced from PubChem (CID 62064592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).