N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-5-[(2R)-oxolan-2-yl]-1,3,4-oxadiazol-2-amine

C16H18N6O2 — CID 99820533

IUPACN-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-5-[(2R)-oxolan-2-yl]-1,3,4-oxadiazol-2-amine
SMILESCc1cc(CNc2nnc([C@H]3CCCO3)o2)ccc1-n1cncn1
InChIInChI=1S/C16H18N6O2/c1-11-7-12(4-5-13(11)22-10-17-9-19-22)8-18-16-21-20-15(24-16)14-3-2-6-23-14/h4-5,7,9-10,14H,2-3,6,8H2,1H3,(H,18,21)/t14-/m1/s1
InChIKeyKKTKJRNHQDCCKJ-CQSZACIVSA-N
MW326.36 g/mol
LogP2.42
Rot. Bonds5

About N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-5-[(2R)-oxolan-2-yl]-1,3,4-oxadiazol-2-amine

N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-5-[(2R)-oxolan-2-yl]-1,3,4-oxadiazol-2-amine (PubChem CID 99820533) has the molecular formula C16H18N6O2 and a molecular weight of 326.36 g/mol. Its IUPAC name is N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-5-[(2R)-oxolan-2-yl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound NameN-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-5-[(2R)-oxolan-2-yl]-1,3,4-oxadiazol-2-amine
PubChem CID99820533
Molecular FormulaC16H18N6O2
Molecular Weight326.36 g/mol
Exact Mass326.15
IUPAC NameN-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-5-[(2R)-oxolan-2-yl]-1,3,4-oxadiazol-2-amine
SMILESCc1cc(CNc2nnc([C@H]3CCCO3)o2)ccc1-n1cncn1
InChIInChI=1S/C16H18N6O2/c1-11-7-12(4-5-13(11)22-10-17-9-19-22)8-18-16-21-20-15(24-16)14-3-2-6-23-14/h4-5,7,9-10,14H,2-3,6,8H2,1H3,(H,18,21)/t14-/m1/s1
InChIKeyKKTKJRNHQDCCKJ-CQSZACIVSA-N
XLogP2.42
TPSA90.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-5-[(2R)-oxolan-2-yl]-1,3,4-oxadiazol-2-amine?
The IUPAC name of N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-5-[(2R)-oxolan-2-yl]-1,3,4-oxadiazol-2-amine (CID 99820533) is N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-5-[(2R)-oxolan-2-yl]-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-5-[(2R)-oxolan-2-yl]-1,3,4-oxadiazol-2-amine?
The canonical SMILES for N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-5-[(2R)-oxolan-2-yl]-1,3,4-oxadiazol-2-amine is Cc1cc(CNc2nnc([C@H]3CCCO3)o2)ccc1-n1cncn1.
What is the InChIKey of N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-5-[(2R)-oxolan-2-yl]-1,3,4-oxadiazol-2-amine?
The InChIKey is KKTKJRNHQDCCKJ-CQSZACIVSA-N. The full InChI is InChI=1S/C16H18N6O2/c1-11-7-12(4-5-13(11)22-10-17-9-19-22)8-18-16-21-20-15(24-16)14-3-2-6-23-14/h4-5,7,9-10,14H,2-3,6,8H2,1H3,(H,18,21)/t14-/m1/s1.
What are the key properties of N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-5-[(2R)-oxolan-2-yl]-1,3,4-oxadiazol-2-amine?
N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-5-[(2R)-oxolan-2-yl]-1,3,4-oxadiazol-2-amine has a molecular weight of 326.36 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-5-[(2R)-oxolan-2-yl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 99820533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).