4-fluoro-1-methyl-N-[[(2S,3S)-2-(1H-1,2,4-triazol-5-yl)oxolan-3-yl]methyl]benzimidazol-2-amine

C15H17FN6O — CID 167790394

IUPAC4-fluoro-1-methyl-N-[[(2S,3S)-2-(1H-1,2,4-triazol-5-yl)oxolan-3-yl]methyl]benzimidazol-2-amine
SMILESCn1c(NC[C@@H]2CCO[C@@H]2c2ncn[nH]2)nc2c(F)cccc21
InChIInChI=1S/C15H17FN6O/c1-22-11-4-2-3-10(16)12(11)20-15(22)17-7-9-5-6-23-13(9)14-18-8-19-21-14/h2-4,8-9,13H,5-7H2,1H3,(H,17,20)(H,18,19,21)/t9-,13-/m0/s1
InChIKeyPFWBRXACZSMIHA-ZANVPECISA-N
MW316.34 g/mol
LogP2.02
Rot. Bonds4

About 4-fluoro-1-methyl-N-[[(2S,3S)-2-(1H-1,2,4-triazol-5-yl)oxolan-3-yl]methyl]benzimidazol-2-amine

4-fluoro-1-methyl-N-[[(2S,3S)-2-(1H-1,2,4-triazol-5-yl)oxolan-3-yl]methyl]benzimidazol-2-amine (PubChem CID 167790394) has the molecular formula C15H17FN6O and a molecular weight of 316.34 g/mol. Its IUPAC name is 4-fluoro-1-methyl-N-[[(2S,3S)-2-(1H-1,2,4-triazol-5-yl)oxolan-3-yl]methyl]benzimidazol-2-amine.

Molecular Properties

Compound Name4-fluoro-1-methyl-N-[[(2S,3S)-2-(1H-1,2,4-triazol-5-yl)oxolan-3-yl]methyl]benzimidazol-2-amine
PubChem CID167790394
Molecular FormulaC15H17FN6O
Molecular Weight316.34 g/mol
Exact Mass316.14
IUPAC Name4-fluoro-1-methyl-N-[[(2S,3S)-2-(1H-1,2,4-triazol-5-yl)oxolan-3-yl]methyl]benzimidazol-2-amine
SMILESCn1c(NC[C@@H]2CCO[C@@H]2c2ncn[nH]2)nc2c(F)cccc21
InChIInChI=1S/C15H17FN6O/c1-22-11-4-2-3-10(16)12(11)20-15(22)17-7-9-5-6-23-13(9)14-18-8-19-21-14/h2-4,8-9,13H,5-7H2,1H3,(H,17,20)(H,18,19,21)/t9-,13-/m0/s1
InChIKeyPFWBRXACZSMIHA-ZANVPECISA-N
XLogP2.02
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-methyl-N-[[(2S,3S)-2-(1H-1,2,4-triazol-5-yl)oxolan-3-yl]methyl]benzimidazol-2-amine?
The IUPAC name of 4-fluoro-1-methyl-N-[[(2S,3S)-2-(1H-1,2,4-triazol-5-yl)oxolan-3-yl]methyl]benzimidazol-2-amine (CID 167790394) is 4-fluoro-1-methyl-N-[[(2S,3S)-2-(1H-1,2,4-triazol-5-yl)oxolan-3-yl]methyl]benzimidazol-2-amine.
What is the SMILES notation for 4-fluoro-1-methyl-N-[[(2S,3S)-2-(1H-1,2,4-triazol-5-yl)oxolan-3-yl]methyl]benzimidazol-2-amine?
The canonical SMILES for 4-fluoro-1-methyl-N-[[(2S,3S)-2-(1H-1,2,4-triazol-5-yl)oxolan-3-yl]methyl]benzimidazol-2-amine is Cn1c(NC[C@@H]2CCO[C@@H]2c2ncn[nH]2)nc2c(F)cccc21.
What is the InChIKey of 4-fluoro-1-methyl-N-[[(2S,3S)-2-(1H-1,2,4-triazol-5-yl)oxolan-3-yl]methyl]benzimidazol-2-amine?
The InChIKey is PFWBRXACZSMIHA-ZANVPECISA-N. The full InChI is InChI=1S/C15H17FN6O/c1-22-11-4-2-3-10(16)12(11)20-15(22)17-7-9-5-6-23-13(9)14-18-8-19-21-14/h2-4,8-9,13H,5-7H2,1H3,(H,17,20)(H,18,19,21)/t9-,13-/m0/s1.
What are the key properties of 4-fluoro-1-methyl-N-[[(2S,3S)-2-(1H-1,2,4-triazol-5-yl)oxolan-3-yl]methyl]benzimidazol-2-amine?
4-fluoro-1-methyl-N-[[(2S,3S)-2-(1H-1,2,4-triazol-5-yl)oxolan-3-yl]methyl]benzimidazol-2-amine has a molecular weight of 316.34 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-methyl-N-[[(2S,3S)-2-(1H-1,2,4-triazol-5-yl)oxolan-3-yl]methyl]benzimidazol-2-amine is sourced from PubChem (CID 167790394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).