2-(cyclopropylmethyl)-7-[(5-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one

C16H22N4OS — CID 91922455

IUPAC2-(cyclopropylmethyl)-7-[(5-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCc1ccc(CN2CCc3nn(CC4CC4)c(=O)n3CC2)s1
InChIInChI=1S/C16H22N4OS/c1-12-2-5-14(22-12)11-18-7-6-15-17-20(10-13-3-4-13)16(21)19(15)9-8-18/h2,5,13H,3-4,6-11H2,1H3
InChIKeyGLLHBIKJMUPXAS-UHFFFAOYSA-N
MW318.45 g/mol
LogP1.88
Rot. Bonds4

About 2-(cyclopropylmethyl)-7-[(5-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one

2-(cyclopropylmethyl)-7-[(5-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (PubChem CID 91922455) has the molecular formula C16H22N4OS and a molecular weight of 318.45 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-7-[(5-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-7-[(5-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
PubChem CID91922455
Molecular FormulaC16H22N4OS
Molecular Weight318.45 g/mol
Exact Mass318.15
IUPAC Name2-(cyclopropylmethyl)-7-[(5-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCc1ccc(CN2CCc3nn(CC4CC4)c(=O)n3CC2)s1
InChIInChI=1S/C16H22N4OS/c1-12-2-5-14(22-12)11-18-7-6-15-17-20(10-13-3-4-13)16(21)19(15)9-8-18/h2,5,13H,3-4,6-11H2,1H3
InChIKeyGLLHBIKJMUPXAS-UHFFFAOYSA-N
XLogP1.88
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-7-[(5-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The IUPAC name of 2-(cyclopropylmethyl)-7-[(5-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (CID 91922455) is 2-(cyclopropylmethyl)-7-[(5-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.
What is the SMILES notation for 2-(cyclopropylmethyl)-7-[(5-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The canonical SMILES for 2-(cyclopropylmethyl)-7-[(5-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is Cc1ccc(CN2CCc3nn(CC4CC4)c(=O)n3CC2)s1.
What is the InChIKey of 2-(cyclopropylmethyl)-7-[(5-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The InChIKey is GLLHBIKJMUPXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS/c1-12-2-5-14(22-12)11-18-7-6-15-17-20(10-13-3-4-13)16(21)19(15)9-8-18/h2,5,13H,3-4,6-11H2,1H3.
What are the key properties of 2-(cyclopropylmethyl)-7-[(5-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
2-(cyclopropylmethyl)-7-[(5-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one has a molecular weight of 318.45 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-7-[(5-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is sourced from PubChem (CID 91922455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).