1-[4-[(1,3-benzoxazol-2-ylamino)methyl]triazol-1-yl]butan-2-ol

C14H17N5O2 — CID 167780197

IUPAC1-[4-[(1,3-benzoxazol-2-ylamino)methyl]triazol-1-yl]butan-2-ol
SMILESCCC(O)Cn1cc(CNc2nc3ccccc3o2)nn1
InChIInChI=1S/C14H17N5O2/c1-2-11(20)9-19-8-10(17-18-19)7-15-14-16-12-5-3-4-6-13(12)21-14/h3-6,8,11,20H,2,7,9H2,1H3,(H,15,16)
InChIKeyLAXJLGMQBFSMLQ-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.80
Rot. Bonds6

About 1-[4-[(1,3-benzoxazol-2-ylamino)methyl]triazol-1-yl]butan-2-ol

1-[4-[(1,3-benzoxazol-2-ylamino)methyl]triazol-1-yl]butan-2-ol (PubChem CID 167780197) has the molecular formula C14H17N5O2 and a molecular weight of 287.32 g/mol. Its IUPAC name is 1-[4-[(1,3-benzoxazol-2-ylamino)methyl]triazol-1-yl]butan-2-ol.

Molecular Properties

Compound Name1-[4-[(1,3-benzoxazol-2-ylamino)methyl]triazol-1-yl]butan-2-ol
PubChem CID167780197
Molecular FormulaC14H17N5O2
Molecular Weight287.32 g/mol
Exact Mass287.14
IUPAC Name1-[4-[(1,3-benzoxazol-2-ylamino)methyl]triazol-1-yl]butan-2-ol
SMILESCCC(O)Cn1cc(CNc2nc3ccccc3o2)nn1
InChIInChI=1S/C14H17N5O2/c1-2-11(20)9-19-8-10(17-18-19)7-15-14-16-12-5-3-4-6-13(12)21-14/h3-6,8,11,20H,2,7,9H2,1H3,(H,15,16)
InChIKeyLAXJLGMQBFSMLQ-UHFFFAOYSA-N
XLogP1.80
TPSA89.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1,3-benzoxazol-2-ylamino)methyl]triazol-1-yl]butan-2-ol?
The IUPAC name of 1-[4-[(1,3-benzoxazol-2-ylamino)methyl]triazol-1-yl]butan-2-ol (CID 167780197) is 1-[4-[(1,3-benzoxazol-2-ylamino)methyl]triazol-1-yl]butan-2-ol.
What is the SMILES notation for 1-[4-[(1,3-benzoxazol-2-ylamino)methyl]triazol-1-yl]butan-2-ol?
The canonical SMILES for 1-[4-[(1,3-benzoxazol-2-ylamino)methyl]triazol-1-yl]butan-2-ol is CCC(O)Cn1cc(CNc2nc3ccccc3o2)nn1.
What is the InChIKey of 1-[4-[(1,3-benzoxazol-2-ylamino)methyl]triazol-1-yl]butan-2-ol?
The InChIKey is LAXJLGMQBFSMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2/c1-2-11(20)9-19-8-10(17-18-19)7-15-14-16-12-5-3-4-6-13(12)21-14/h3-6,8,11,20H,2,7,9H2,1H3,(H,15,16).
What are the key properties of 1-[4-[(1,3-benzoxazol-2-ylamino)methyl]triazol-1-yl]butan-2-ol?
1-[4-[(1,3-benzoxazol-2-ylamino)methyl]triazol-1-yl]butan-2-ol has a molecular weight of 287.32 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1,3-benzoxazol-2-ylamino)methyl]triazol-1-yl]butan-2-ol is sourced from PubChem (CID 167780197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).