(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

C17H26N4S — CID 97229603

IUPAC(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
SMILESCc1cc([C@H](C)NCCc2nnc3n2CCCCC3)c(C)s1
InChIInChI=1S/C17H26N4S/c1-12-11-15(14(3)22-12)13(2)18-9-8-17-20-19-16-7-5-4-6-10-21(16)17/h11,13,18H,4-10H2,1-3H3/t13-/m0/s1
InChIKeyWLQSHTAPSAQFNB-ZDUSSCGKSA-N
MW318.49 g/mol
LogP3.58
Rot. Bonds5

About (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

(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 (PubChem CID 97229603) has the molecular formula C17H26N4S and a molecular weight of 318.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID97229603
Molecular FormulaC17H26N4S
Molecular Weight318.49 g/mol
Exact Mass318.19
IUPAC Name(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
SMILESCc1cc([C@H](C)NCCc2nnc3n2CCCCC3)c(C)s1
InChIInChI=1S/C17H26N4S/c1-12-11-15(14(3)22-12)13(2)18-9-8-17-20-19-16-7-5-4-6-10-21(16)17/h11,13,18H,4-10H2,1-3H3/t13-/m0/s1
InChIKeyWLQSHTAPSAQFNB-ZDUSSCGKSA-N
XLogP3.58
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.49
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 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
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
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
N-ethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 81055898
(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
(2R)-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 97229609
2-methyl-N-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propan-2-amine
CID 81056328
(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
2-(5-chlorothiophen-2-yl)-N-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propanamide
CID 75456428
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
N-[(5-methylthiophen-2-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 71929427
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc([C@H](C)NCCc2nnc3n2CCCCC3)c(C)s1.
What is the InChIKey of (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?
The InChIKey is WLQSHTAPSAQFNB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H26N4S/c1-12-11-15(14(3)22-12)13(2)18-9-8-17-20-19-16-7-5-4-6-10-21(16)17/h11,13,18H,4-10H2,1-3H3/t13-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 318.49 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 97229603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).