[5-[(1-methylimidazol-2-yl)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methanol

C12H18N6O — CID 97405157

IUPAC[5-[(1-methylimidazol-2-yl)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methanol
SMILESCn1ccnc1CN1CCCn2nnc(CO)c2C1
InChIInChI=1S/C12H18N6O/c1-16-6-3-13-12(16)8-17-4-2-5-18-11(7-17)10(9-19)14-15-18/h3,6,19H,2,4-5,7-9H2,1H3
InChIKeyMGUFJXLZDBXKGP-UHFFFAOYSA-N
MW262.32 g/mol
LogP-0.09
Rot. Bonds3

About [5-[(1-methylimidazol-2-yl)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methanol

[5-[(1-methylimidazol-2-yl)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methanol (PubChem CID 97405157) has the molecular formula C12H18N6O and a molecular weight of 262.32 g/mol. Its IUPAC name is [5-[(1-methylimidazol-2-yl)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methanol.

Molecular Properties

Compound Name[5-[(1-methylimidazol-2-yl)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methanol
PubChem CID97405157
Molecular FormulaC12H18N6O
Molecular Weight262.32 g/mol
Exact Mass262.15
IUPAC Name[5-[(1-methylimidazol-2-yl)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methanol
SMILESCn1ccnc1CN1CCCn2nnc(CO)c2C1
InChIInChI=1S/C12H18N6O/c1-16-6-3-13-12(16)8-17-4-2-5-18-11(7-17)10(9-19)14-15-18/h3,6,19H,2,4-5,7-9H2,1H3
InChIKeyMGUFJXLZDBXKGP-UHFFFAOYSA-N
XLogP-0.09
TPSA72.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.32
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-[(1-methylimidazol-2-yl)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methanol?
The IUPAC name of [5-[(1-methylimidazol-2-yl)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methanol (CID 97405157) is [5-[(1-methylimidazol-2-yl)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methanol.
What is the SMILES notation for [5-[(1-methylimidazol-2-yl)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methanol?
The canonical SMILES for [5-[(1-methylimidazol-2-yl)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methanol is Cn1ccnc1CN1CCCn2nnc(CO)c2C1.
What is the InChIKey of [5-[(1-methylimidazol-2-yl)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methanol?
The InChIKey is MGUFJXLZDBXKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6O/c1-16-6-3-13-12(16)8-17-4-2-5-18-11(7-17)10(9-19)14-15-18/h3,6,19H,2,4-5,7-9H2,1H3.
What are the key properties of [5-[(1-methylimidazol-2-yl)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methanol?
[5-[(1-methylimidazol-2-yl)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methanol has a molecular weight of 262.32 g/mol, XLogP of -0.09, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(1-methylimidazol-2-yl)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methanol is sourced from PubChem (CID 97405157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).