1-(azocan-1-yl)-7-chloro-4-methyl-5H-[1,2,4]triazolo[4,3-a]quinazoline

C17H22ClN5 — CID 57009891

IUPAC1-(azocan-1-yl)-7-chloro-4-methyl-5H-[1,2,4]triazolo[4,3-a]quinazoline
SMILESCN1Cc2cc(Cl)ccc2-n2c1nnc2N1CCCCCCC1
InChIInChI=1S/C17H22ClN5/c1-21-12-13-11-14(18)7-8-15(13)23-16(21)19-20-17(23)22-9-5-3-2-4-6-10-22/h7-8,11H,2-6,9-10,12H2,1H3
InChIKeyMLCSKDOYLVLMCQ-UHFFFAOYSA-N
MW331.85 g/mol
LogP3.64
Rot. Bonds1

About 1-(azocan-1-yl)-7-chloro-4-methyl-5H-[1,2,4]triazolo[4,3-a]quinazoline

1-(azocan-1-yl)-7-chloro-4-methyl-5H-[1,2,4]triazolo[4,3-a]quinazoline (PubChem CID 57009891) has the molecular formula C17H22ClN5 and a molecular weight of 331.85 g/mol. Its IUPAC name is 1-(azocan-1-yl)-7-chloro-4-methyl-5H-[1,2,4]triazolo[4,3-a]quinazoline.

Molecular Properties

Compound Name1-(azocan-1-yl)-7-chloro-4-methyl-5H-[1,2,4]triazolo[4,3-a]quinazoline
PubChem CID57009891
Molecular FormulaC17H22ClN5
Molecular Weight331.85 g/mol
Exact Mass331.16
IUPAC Name1-(azocan-1-yl)-7-chloro-4-methyl-5H-[1,2,4]triazolo[4,3-a]quinazoline
SMILESCN1Cc2cc(Cl)ccc2-n2c1nnc2N1CCCCCCC1
InChIInChI=1S/C17H22ClN5/c1-21-12-13-11-14(18)7-8-15(13)23-16(21)19-20-17(23)22-9-5-3-2-4-6-10-22/h7-8,11H,2-6,9-10,12H2,1H3
InChIKeyMLCSKDOYLVLMCQ-UHFFFAOYSA-N
XLogP3.64
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.85
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 71507784
[4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)piperazin-1-yl]-(2,2-difluorocyclopropyl)methanone
CID 154934893
2-(azepan-1-yl)-4-chloroaniline
CID 79688976
8-chloro-5-methyl-1-(6-pyridazin-3-yl-2,6-diazaspiro[3.3]heptan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 167389246
8-chloro-5-methyl-1-[6-(6-methyl-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 167389814
[6-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-morpholin-4-ylmethanone
CID 167390016
1-(4-chloro-2-iodophenyl)azepane
CID 107641046
tert-butyl 4-(8-chloro-5-cyclopropyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)piperazine-1-carboxylate
CID 149397087
tert-butyl 4-[8-chloro-5-(dimethylcarbamoyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]piperazine-1-carboxylate
CID 149394304
7-chloro-4-methyl-1-piperidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 22609387
4-chloro-2-pyrrolidin-1-ylaniline
CID 58812033
8-chloro-5-(2-methoxyethyl)-1-(6-pyridin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 151990276

Frequently Asked Questions

What is the IUPAC name of 1-(azocan-1-yl)-7-chloro-4-methyl-5H-[1,2,4]triazolo[4,3-a]quinazoline?
The IUPAC name of 1-(azocan-1-yl)-7-chloro-4-methyl-5H-[1,2,4]triazolo[4,3-a]quinazoline (CID 57009891) is 1-(azocan-1-yl)-7-chloro-4-methyl-5H-[1,2,4]triazolo[4,3-a]quinazoline.
What is the SMILES notation for 1-(azocan-1-yl)-7-chloro-4-methyl-5H-[1,2,4]triazolo[4,3-a]quinazoline?
The canonical SMILES for 1-(azocan-1-yl)-7-chloro-4-methyl-5H-[1,2,4]triazolo[4,3-a]quinazoline is CN1Cc2cc(Cl)ccc2-n2c1nnc2N1CCCCCCC1.
What is the InChIKey of 1-(azocan-1-yl)-7-chloro-4-methyl-5H-[1,2,4]triazolo[4,3-a]quinazoline?
The InChIKey is MLCSKDOYLVLMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN5/c1-21-12-13-11-14(18)7-8-15(13)23-16(21)19-20-17(23)22-9-5-3-2-4-6-10-22/h7-8,11H,2-6,9-10,12H2,1H3.
What are the key properties of 1-(azocan-1-yl)-7-chloro-4-methyl-5H-[1,2,4]triazolo[4,3-a]quinazoline?
1-(azocan-1-yl)-7-chloro-4-methyl-5H-[1,2,4]triazolo[4,3-a]quinazoline has a molecular weight of 331.85 g/mol, XLogP of 3.64, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azocan-1-yl)-7-chloro-4-methyl-5H-[1,2,4]triazolo[4,3-a]quinazoline is sourced from PubChem (CID 57009891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).