(4S)-8-methoxy-4-methyl-1-pyridin-3-yl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine

C17H17N5O — CID 66650800

IUPAC(4S)-8-methoxy-4-methyl-1-pyridin-3-yl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
SMILESCOc1ccc2c(c1)NC[C@H](C)c1nnc(-c3cccnc3)n1-2
InChIInChI=1S/C17H17N5O/c1-11-9-19-14-8-13(23-2)5-6-15(14)22-16(11)20-21-17(22)12-4-3-7-18-10-12/h3-8,10-11,19H,9H2,1-2H3/t11-/m0/s1
InChIKeyAIUFOCKOGGRTQA-NSHDSACASA-N
MW307.36 g/mol
LogP2.87
Rot. Bonds2

About (4S)-8-methoxy-4-methyl-1-pyridin-3-yl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine

(4S)-8-methoxy-4-methyl-1-pyridin-3-yl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine (PubChem CID 66650800) has the molecular formula C17H17N5O and a molecular weight of 307.36 g/mol. Its IUPAC name is (4S)-8-methoxy-4-methyl-1-pyridin-3-yl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine.

Molecular Properties

Compound Name(4S)-8-methoxy-4-methyl-1-pyridin-3-yl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
PubChem CID66650800
Molecular FormulaC17H17N5O
Molecular Weight307.36 g/mol
Exact Mass307.14
IUPAC Name(4S)-8-methoxy-4-methyl-1-pyridin-3-yl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
SMILESCOc1ccc2c(c1)NC[C@H](C)c1nnc(-c3cccnc3)n1-2
InChIInChI=1S/C17H17N5O/c1-11-9-19-14-8-13(23-2)5-6-15(14)22-16(11)20-21-17(22)12-4-3-7-18-10-12/h3-8,10-11,19H,9H2,1-2H3/t11-/m0/s1
InChIKeyAIUFOCKOGGRTQA-NSHDSACASA-N
XLogP2.87
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

(4R)-8-chloro-4-methyl-1-(4-methylsulfanylphenyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
CID 91428960
3,11-bis(3-methoxyphenyl)-7-methyl-2,4,5,9,10,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene
CID 5279604
4-(4-methoxy-2-methylphenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 62871359
3-(2,4-dimethoxyphenyl)pyridine
CID 46316965
8-methyl-3-pyridin-3-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 62586991
1-(2,6-dimethylpiperidin-1-yl)-2-[[4-(3-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3214547
2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 648827
4-methoxy-2-pyridin-3-ylaniline
CID 71445761
(3S)-7-methoxy-3-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepine-2-thione
CID 87090554
(3S)-7-methoxy-3-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
CID 66651136
[(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(5-pyridin-3-yl-1,2-oxazol-3-yl)methanone
CID 99816982
1-(2,5-dimethoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2038592

Frequently Asked Questions

What is the IUPAC name of (4S)-8-methoxy-4-methyl-1-pyridin-3-yl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
The IUPAC name of (4S)-8-methoxy-4-methyl-1-pyridin-3-yl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine (CID 66650800) is (4S)-8-methoxy-4-methyl-1-pyridin-3-yl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine.
What is the SMILES notation for (4S)-8-methoxy-4-methyl-1-pyridin-3-yl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
The canonical SMILES for (4S)-8-methoxy-4-methyl-1-pyridin-3-yl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine is COc1ccc2c(c1)NC[C@H](C)c1nnc(-c3cccnc3)n1-2.
What is the InChIKey of (4S)-8-methoxy-4-methyl-1-pyridin-3-yl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
The InChIKey is AIUFOCKOGGRTQA-NSHDSACASA-N. The full InChI is InChI=1S/C17H17N5O/c1-11-9-19-14-8-13(23-2)5-6-15(14)22-16(11)20-21-17(22)12-4-3-7-18-10-12/h3-8,10-11,19H,9H2,1-2H3/t11-/m0/s1.
What are the key properties of (4S)-8-methoxy-4-methyl-1-pyridin-3-yl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
(4S)-8-methoxy-4-methyl-1-pyridin-3-yl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine has a molecular weight of 307.36 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-8-methoxy-4-methyl-1-pyridin-3-yl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine is sourced from PubChem (CID 66650800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).