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

C12H16N4OS — CID 97413545

IUPAC[5-(thiophen-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methanol
SMILESOCc1nnn2c1CN(Cc1cccs1)CCC2
InChIInChI=1S/C12H16N4OS/c17-9-11-12-8-15(7-10-3-1-6-18-10)4-2-5-16(12)14-13-11/h1,3,6,17H,2,4-5,7-9H2
InChIKeyRMMWZYDLVILDJZ-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.24
Rot. Bonds3

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

[5-(thiophen-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methanol (PubChem CID 97413545) has the molecular formula C12H16N4OS and a molecular weight of 264.35 g/mol. Its IUPAC name is [5-(thiophen-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methanol.

Molecular Properties

Compound Name[5-(thiophen-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methanol
PubChem CID97413545
Molecular FormulaC12H16N4OS
Molecular Weight264.35 g/mol
Exact Mass264.10
IUPAC Name[5-(thiophen-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methanol
SMILESOCc1nnn2c1CN(Cc1cccs1)CCC2
InChIInChI=1S/C12H16N4OS/c17-9-11-12-8-15(7-10-3-1-6-18-10)4-2-5-16(12)14-13-11/h1,3,6,17H,2,4-5,7-9H2
InChIKeyRMMWZYDLVILDJZ-UHFFFAOYSA-N
XLogP1.24
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-(thiophen-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methanol?
The IUPAC name of [5-(thiophen-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methanol (CID 97413545) is [5-(thiophen-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methanol.
What is the SMILES notation for [5-(thiophen-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methanol?
The canonical SMILES for [5-(thiophen-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methanol is OCc1nnn2c1CN(Cc1cccs1)CCC2.
What is the InChIKey of [5-(thiophen-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methanol?
The InChIKey is RMMWZYDLVILDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4OS/c17-9-11-12-8-15(7-10-3-1-6-18-10)4-2-5-16(12)14-13-11/h1,3,6,17H,2,4-5,7-9H2.
What are the key properties of [5-(thiophen-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methanol?
[5-(thiophen-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methanol has a molecular weight of 264.35 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(thiophen-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methanol is sourced from PubChem (CID 97413545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).