2-(cyclopropylmethyl)-7-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one

C18H26N4OS — CID 91922732

IUPAC2-(cyclopropylmethyl)-7-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
SMILESCc1ccsc1CN(C)C1CCc2nn(CC3CC3)c(=O)n2CC1
InChIInChI=1S/C18H26N4OS/c1-13-8-10-24-16(13)12-20(2)15-5-6-17-19-22(11-14-3-4-14)18(23)21(17)9-7-15/h8,10,14-15H,3-7,9,11-12H2,1-2H3
InChIKeyCQFZSZBWWSYNFF-UHFFFAOYSA-N
MW346.50 g/mol
LogP2.66
Rot. Bonds5

About 2-(cyclopropylmethyl)-7-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one

2-(cyclopropylmethyl)-7-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one (PubChem CID 91922732) has the molecular formula C18H26N4OS and a molecular weight of 346.50 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-7-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-7-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
PubChem CID91922732
Molecular FormulaC18H26N4OS
Molecular Weight346.50 g/mol
Exact Mass346.18
IUPAC Name2-(cyclopropylmethyl)-7-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
SMILESCc1ccsc1CN(C)C1CCc2nn(CC3CC3)c(=O)n2CC1
InChIInChI=1S/C18H26N4OS/c1-13-8-10-24-16(13)12-20(2)15-5-6-17-19-22(11-14-3-4-14)18(23)21(17)9-7-15/h8,10,14-15H,3-7,9,11-12H2,1-2H3
InChIKeyCQFZSZBWWSYNFF-UHFFFAOYSA-N
XLogP2.66
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(cyclopropylmethyl)-7-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-7-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
The IUPAC name of 2-(cyclopropylmethyl)-7-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one (CID 91922732) is 2-(cyclopropylmethyl)-7-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one.
What is the SMILES notation for 2-(cyclopropylmethyl)-7-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
The canonical SMILES for 2-(cyclopropylmethyl)-7-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one is Cc1ccsc1CN(C)C1CCc2nn(CC3CC3)c(=O)n2CC1.
What is the InChIKey of 2-(cyclopropylmethyl)-7-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
The InChIKey is CQFZSZBWWSYNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4OS/c1-13-8-10-24-16(13)12-20(2)15-5-6-17-19-22(11-14-3-4-14)18(23)21(17)9-7-15/h8,10,14-15H,3-7,9,11-12H2,1-2H3.
What are the key properties of 2-(cyclopropylmethyl)-7-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
2-(cyclopropylmethyl)-7-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one has a molecular weight of 346.50 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-7-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one is sourced from PubChem (CID 91922732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).