N-propyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboxamide

C16H28N6O — CID 71899902

IUPACN-propyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboxamide
SMILESCCCNC(=O)N1CCN(Cc2nnc3n2CCCCC3)CC1
InChIInChI=1S/C16H28N6O/c1-2-7-17-16(23)21-11-9-20(10-12-21)13-15-19-18-14-6-4-3-5-8-22(14)15/h2-13H2,1H3,(H,17,23)
InChIKeySQAIMJJSDDSOAB-UHFFFAOYSA-N
MW320.44 g/mol
LogP1.24
Rot. Bonds4

About N-propyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboxamide

N-propyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboxamide (PubChem CID 71899902) has the molecular formula C16H28N6O and a molecular weight of 320.44 g/mol. Its IUPAC name is N-propyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-propyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboxamide
PubChem CID71899902
Molecular FormulaC16H28N6O
Molecular Weight320.44 g/mol
Exact Mass320.23
IUPAC NameN-propyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboxamide
SMILESCCCNC(=O)N1CCN(Cc2nnc3n2CCCCC3)CC1
InChIInChI=1S/C16H28N6O/c1-2-7-17-16(23)21-11-9-20(10-12-21)13-15-19-18-14-6-4-3-5-8-22(14)15/h2-13H2,1H3,(H,17,23)
InChIKeySQAIMJJSDDSOAB-UHFFFAOYSA-N
XLogP1.24
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-propyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboxamide?
The IUPAC name of N-propyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboxamide (CID 71899902) is N-propyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboxamide.
What is the SMILES notation for N-propyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboxamide?
The canonical SMILES for N-propyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboxamide is CCCNC(=O)N1CCN(Cc2nnc3n2CCCCC3)CC1.
What is the InChIKey of N-propyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboxamide?
The InChIKey is SQAIMJJSDDSOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N6O/c1-2-7-17-16(23)21-11-9-20(10-12-21)13-15-19-18-14-6-4-3-5-8-22(14)15/h2-13H2,1H3,(H,17,23).
What are the key properties of N-propyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboxamide?
N-propyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboxamide has a molecular weight of 320.44 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboxamide is sourced from PubChem (CID 71899902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).