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

C19H29N5 — CID 97229601

IUPAC(1R)-3-methyl-1-pyridin-2-yl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butan-1-amine
SMILESCC(C)C[C@@H](NCCc1nnc2n1CCCCC2)c1ccccn1
InChIInChI=1S/C19H29N5/c1-15(2)14-17(16-8-5-6-11-20-16)21-12-10-19-23-22-18-9-4-3-7-13-24(18)19/h5-6,8,11,15,17,21H,3-4,7,9-10,12-14H2,1-2H3/t17-/m1/s1
InChIKeyUPSCSZLFHWALLC-QGZVFWFLSA-N
MW327.48 g/mol
LogP3.32
Rot. Bonds7

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

(1R)-3-methyl-1-pyridin-2-yl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butan-1-amine (PubChem CID 97229601) has the molecular formula C19H29N5 and a molecular weight of 327.48 g/mol. Its IUPAC name is (1R)-3-methyl-1-pyridin-2-yl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butan-1-amine.

Molecular Properties

Compound Name(1R)-3-methyl-1-pyridin-2-yl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butan-1-amine
PubChem CID97229601
Molecular FormulaC19H29N5
Molecular Weight327.48 g/mol
Exact Mass327.24
IUPAC Name(1R)-3-methyl-1-pyridin-2-yl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butan-1-amine
SMILESCC(C)C[C@@H](NCCc1nnc2n1CCCCC2)c1ccccn1
InChIInChI=1S/C19H29N5/c1-15(2)14-17(16-8-5-6-11-20-16)21-12-10-19-23-22-18-9-4-3-7-13-24(18)19/h5-6,8,11,15,17,21H,3-4,7,9-10,12-14H2,1-2H3/t17-/m1/s1
InChIKeyUPSCSZLFHWALLC-QGZVFWFLSA-N
XLogP3.32
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.48
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R)-3-methyl-1-pyridin-2-yl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butan-1-amine with MolForge

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Related Compounds

N-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propan-2-amine
CID 81057329
(1S)-3-methyl-1-pyridin-2-yl-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]butan-1-amine
CID 97229522
1,1-difluoro-4-phenyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butan-2-amine
CID 75449530
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(1-pyridin-2-ylethyl)urea
CID 71895109
3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 136559880
(2S)-1-tert-butylsulfanyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propan-2-amine
CID 97229608
(1S)-1-(2,5-dimethylthiophen-3-yl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]ethanamine
CID 97229603
1-(1,3-benzodioxol-5-yl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]ethanamine
CID 166223021
2-methyl-1-(2-pyridin-2-ylethyl)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
CID 111194496
5-fluoro-N,N-dimethyl-2-[(1R)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylamino]ethyl]aniline
CID 97229613
3-(2-phenoxyethyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 154780886
N-ethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 81055898

Frequently Asked Questions

What is the IUPAC name of (1R)-3-methyl-1-pyridin-2-yl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butan-1-amine?
The IUPAC name of (1R)-3-methyl-1-pyridin-2-yl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butan-1-amine (CID 97229601) is (1R)-3-methyl-1-pyridin-2-yl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butan-1-amine.
What is the SMILES notation for (1R)-3-methyl-1-pyridin-2-yl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butan-1-amine?
The canonical SMILES for (1R)-3-methyl-1-pyridin-2-yl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butan-1-amine is CC(C)C[C@@H](NCCc1nnc2n1CCCCC2)c1ccccn1.
What is the InChIKey of (1R)-3-methyl-1-pyridin-2-yl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butan-1-amine?
The InChIKey is UPSCSZLFHWALLC-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H29N5/c1-15(2)14-17(16-8-5-6-11-20-16)21-12-10-19-23-22-18-9-4-3-7-13-24(18)19/h5-6,8,11,15,17,21H,3-4,7,9-10,12-14H2,1-2H3/t17-/m1/s1.
What are the key properties of (1R)-3-methyl-1-pyridin-2-yl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butan-1-amine?
(1R)-3-methyl-1-pyridin-2-yl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butan-1-amine has a molecular weight of 327.48 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-3-methyl-1-pyridin-2-yl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butan-1-amine is sourced from PubChem (CID 97229601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).