(3-methylthiophen-2-yl)-[3-(pyrazol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone

C16H18N6OS — CID 97405545

IUPAC(3-methylthiophen-2-yl)-[3-(pyrazol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone
SMILESCc1ccsc1C(=O)N1CCCn2nnc(Cn3cccn3)c2C1
InChIInChI=1S/C16H18N6OS/c1-12-4-9-24-15(12)16(23)20-6-3-8-22-14(11-20)13(18-19-22)10-21-7-2-5-17-21/h2,4-5,7,9H,3,6,8,10-11H2,1H3
InChIKeyGKUMHZSYFZKVLJ-UHFFFAOYSA-N
MW342.43 g/mol
LogP1.94
Rot. Bonds3

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

(3-methylthiophen-2-yl)-[3-(pyrazol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone (PubChem CID 97405545) has the molecular formula C16H18N6OS and a molecular weight of 342.43 g/mol. Its IUPAC name is (3-methylthiophen-2-yl)-[3-(pyrazol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone.

Molecular Properties

Compound Name(3-methylthiophen-2-yl)-[3-(pyrazol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone
PubChem CID97405545
Molecular FormulaC16H18N6OS
Molecular Weight342.43 g/mol
Exact Mass342.13
IUPAC Name(3-methylthiophen-2-yl)-[3-(pyrazol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone
SMILESCc1ccsc1C(=O)N1CCCn2nnc(Cn3cccn3)c2C1
InChIInChI=1S/C16H18N6OS/c1-12-4-9-24-15(12)16(23)20-6-3-8-22-14(11-20)13(18-19-22)10-21-7-2-5-17-21/h2,4-5,7,9H,3,6,8,10-11H2,1H3
InChIKeyGKUMHZSYFZKVLJ-UHFFFAOYSA-N
XLogP1.94
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3-methylthiophen-2-yl)-[3-(pyrazol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone?
The IUPAC name of (3-methylthiophen-2-yl)-[3-(pyrazol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone (CID 97405545) is (3-methylthiophen-2-yl)-[3-(pyrazol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone.
What is the SMILES notation for (3-methylthiophen-2-yl)-[3-(pyrazol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone?
The canonical SMILES for (3-methylthiophen-2-yl)-[3-(pyrazol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone is Cc1ccsc1C(=O)N1CCCn2nnc(Cn3cccn3)c2C1.
What is the InChIKey of (3-methylthiophen-2-yl)-[3-(pyrazol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone?
The InChIKey is GKUMHZSYFZKVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6OS/c1-12-4-9-24-15(12)16(23)20-6-3-8-22-14(11-20)13(18-19-22)10-21-7-2-5-17-21/h2,4-5,7,9H,3,6,8,10-11H2,1H3.
What are the key properties of (3-methylthiophen-2-yl)-[3-(pyrazol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone?
(3-methylthiophen-2-yl)-[3-(pyrazol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone has a molecular weight of 342.43 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylthiophen-2-yl)-[3-(pyrazol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone is sourced from PubChem (CID 97405545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).