N-[(5S)-9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine

C15H14ClN5O — CID 124881783

IUPACN-[(5S)-9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
SMILESClc1cccc2c1OCCC[C@@H]2Nc1nccn2cnnc12
InChIInChI=1S/C15H14ClN5O/c16-11-4-1-3-10-12(5-2-8-22-13(10)11)19-14-15-20-18-9-21(15)7-6-17-14/h1,3-4,6-7,9,12H,2,5,8H2,(H,17,19)/t12-/m0/s1
InChIKeyISPWQJSWSNXMAN-LBPRGKRZSA-N
MW315.76 g/mol
LogP3.10
Rot. Bonds2

About N-[(5S)-9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine

N-[(5S)-9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine (PubChem CID 124881783) has the molecular formula C15H14ClN5O and a molecular weight of 315.76 g/mol. Its IUPAC name is N-[(5S)-9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine.

Molecular Properties

Compound NameN-[(5S)-9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
PubChem CID124881783
Molecular FormulaC15H14ClN5O
Molecular Weight315.76 g/mol
Exact Mass315.09
IUPAC NameN-[(5S)-9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
SMILESClc1cccc2c1OCCC[C@@H]2Nc1nccn2cnnc12
InChIInChI=1S/C15H14ClN5O/c16-11-4-1-3-10-12(5-2-8-22-13(10)11)19-14-15-20-18-9-21(15)7-6-17-14/h1,3-4,6-7,9,12H,2,5,8H2,(H,17,19)/t12-/m0/s1
InChIKeyISPWQJSWSNXMAN-LBPRGKRZSA-N
XLogP3.10
TPSA64.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(5S)-9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine with MolForge

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Launch Full Analysis

Related Compounds

N-(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-6-(2-methylimidazol-1-yl)pyrazin-2-amine
CID 133436007
(3S)-1-(3-chlorophenyl)-3-([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)pyrrolidin-2-one
CID 97221908
N-(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-7-carboxamide
CID 128900674
N-[(2S,3S)-2-(2-propan-2-ylpyrazol-3-yl)oxolan-3-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
CID 128976968
N-(2,2-dimethyloxan-4-yl)-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
CID 115563757
(5S)-9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 79014554
(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)methanamine
CID 82241614
5-methyl-1-phenyl-3-([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)pyrrolidin-2-one
CID 84585138
N-[(4R)-8-chloro-3,4-dihydro-2H-chromen-4-yl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-amine
CID 94588635
4-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
CID 133435992
(3S)-1-(4-fluoro-2-methylphenyl)-3-([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)piperidin-2-one
CID 97218828
N-(3-methylsulfanylcyclopentyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
CID 113245595

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
The IUPAC name of N-[(5S)-9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine (CID 124881783) is N-[(5S)-9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine.
What is the SMILES notation for N-[(5S)-9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
The canonical SMILES for N-[(5S)-9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine is Clc1cccc2c1OCCC[C@@H]2Nc1nccn2cnnc12.
What is the InChIKey of N-[(5S)-9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
The InChIKey is ISPWQJSWSNXMAN-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H14ClN5O/c16-11-4-1-3-10-12(5-2-8-22-13(10)11)19-14-15-20-18-9-21(15)7-6-17-14/h1,3-4,6-7,9,12H,2,5,8H2,(H,17,19)/t12-/m0/s1.
What are the key properties of N-[(5S)-9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
N-[(5S)-9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine has a molecular weight of 315.76 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine is sourced from PubChem (CID 124881783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).