1-[4-(aminomethyl)-2,6-difluorophenyl]-1,2,4-triazole-3-carbonitrile

C10H7F2N5 — CID 63078232

IUPAC1-[4-(aminomethyl)-2,6-difluorophenyl]-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(-c2c(F)cc(CN)cc2F)n1
InChIInChI=1S/C10H7F2N5/c11-7-1-6(3-13)2-8(12)10(7)17-5-15-9(4-14)16-17/h1-2,5H,3,13H2
InChIKeyVRQQVUBROXXXOJ-UHFFFAOYSA-N
MW235.20 g/mol
LogP0.88
Rot. Bonds2

About 1-[4-(aminomethyl)-2,6-difluorophenyl]-1,2,4-triazole-3-carbonitrile

1-[4-(aminomethyl)-2,6-difluorophenyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 63078232) has the molecular formula C10H7F2N5 and a molecular weight of 235.20 g/mol. Its IUPAC name is 1-[4-(aminomethyl)-2,6-difluorophenyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-[4-(aminomethyl)-2,6-difluorophenyl]-1,2,4-triazole-3-carbonitrile
PubChem CID63078232
Molecular FormulaC10H7F2N5
Molecular Weight235.20 g/mol
Exact Mass235.07
IUPAC Name1-[4-(aminomethyl)-2,6-difluorophenyl]-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(-c2c(F)cc(CN)cc2F)n1
InChIInChI=1S/C10H7F2N5/c11-7-1-6(3-13)2-8(12)10(7)17-5-15-9(4-14)16-17/h1-2,5H,3,13H2
InChIKeyVRQQVUBROXXXOJ-UHFFFAOYSA-N
XLogP0.88
TPSA80.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.20
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)-2,6-difluorophenyl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-[4-(aminomethyl)-2,6-difluorophenyl]-1,2,4-triazole-3-carbonitrile (CID 63078232) is 1-[4-(aminomethyl)-2,6-difluorophenyl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-[4-(aminomethyl)-2,6-difluorophenyl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-[4-(aminomethyl)-2,6-difluorophenyl]-1,2,4-triazole-3-carbonitrile is N#Cc1ncn(-c2c(F)cc(CN)cc2F)n1.
What is the InChIKey of 1-[4-(aminomethyl)-2,6-difluorophenyl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is VRQQVUBROXXXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F2N5/c11-7-1-6(3-13)2-8(12)10(7)17-5-15-9(4-14)16-17/h1-2,5H,3,13H2.
What are the key properties of 1-[4-(aminomethyl)-2,6-difluorophenyl]-1,2,4-triazole-3-carbonitrile?
1-[4-(aminomethyl)-2,6-difluorophenyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 235.20 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)-2,6-difluorophenyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 63078232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).