2-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclopropane-1-carboxamide

C14H22N4O — CID 47137277

IUPAC2-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclopropane-1-carboxamide
SMILESCC1CC1C(=O)NCCc1nnc2n1CCCCC2
InChIInChI=1S/C14H22N4O/c1-10-9-11(10)14(19)15-7-6-13-17-16-12-5-3-2-4-8-18(12)13/h10-11H,2-9H2,1H3,(H,15,19)
InChIKeySAZGQYGAUKZVCX-UHFFFAOYSA-N
MW262.36 g/mol
LogP1.32
Rot. Bonds4

About 2-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclopropane-1-carboxamide

2-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclopropane-1-carboxamide (PubChem CID 47137277) has the molecular formula C14H22N4O and a molecular weight of 262.36 g/mol. Its IUPAC name is 2-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclopropane-1-carboxamide
PubChem CID47137277
Molecular FormulaC14H22N4O
Molecular Weight262.36 g/mol
Exact Mass262.18
IUPAC Name2-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclopropane-1-carboxamide
SMILESCC1CC1C(=O)NCCc1nnc2n1CCCCC2
InChIInChI=1S/C14H22N4O/c1-10-9-11(10)14(19)15-7-6-13-17-16-12-5-3-2-4-8-18(12)13/h10-11H,2-9H2,1H3,(H,15,19)
InChIKeySAZGQYGAUKZVCX-UHFFFAOYSA-N
XLogP1.32
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propylcarbamoyl]cyclopropane-1-carboxylic acid
CID 154736624
2-[(2-methylpropan-2-yl)oxy]-N-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide
CID 86800569
2-propyl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine
CID 111039131
(4R)-2-oxo-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]imidazolidine-4-carboxamide
CID 97080639
2-(4-methylphenyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide
CID 47017167
(Z)-2-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pent-2-enamide
CID 51079892
(2S,3S,4R)-3,4-dihydroxy-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]piperidine-2-carboxamide
CID 167848644
4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120673909
2-chloro-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 51307423
trans-(1R,2R)-2-methyl-N-[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)ethyl]cyclopropane-1-carboxamide
CID 95276765
2-(4-bromophenyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide
CID 51304500
tert-butyl N-[2-[[N'-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884414

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclopropane-1-carboxamide?
The IUPAC name of 2-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclopropane-1-carboxamide (CID 47137277) is 2-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 2-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclopropane-1-carboxamide?
The canonical SMILES for 2-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclopropane-1-carboxamide is CC1CC1C(=O)NCCc1nnc2n1CCCCC2.
What is the InChIKey of 2-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclopropane-1-carboxamide?
The InChIKey is SAZGQYGAUKZVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O/c1-10-9-11(10)14(19)15-7-6-13-17-16-12-5-3-2-4-8-18(12)13/h10-11H,2-9H2,1H3,(H,15,19).
What are the key properties of 2-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclopropane-1-carboxamide?
2-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclopropane-1-carboxamide has a molecular weight of 262.36 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 47137277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).