[(2S)-6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone

C19H17ClN4O2 — CID 99812147

IUPAC[(2S)-6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone
SMILESCc1cc(C(=O)N2C[C@H](C)Oc3ccc(Cl)cc32)ccc1-n1cncn1
InChIInChI=1S/C19H17ClN4O2/c1-12-7-14(3-5-16(12)24-11-21-10-22-24)19(25)23-9-13(2)26-18-6-4-15(20)8-17(18)23/h3-8,10-11,13H,9H2,1-2H3/t13-/m0/s1
InChIKeyGYHHSRZUNITHAR-ZDUSSCGKSA-N
MW368.82 g/mol
LogP3.66
Rot. Bonds2

About [(2S)-6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone

[(2S)-6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone (PubChem CID 99812147) has the molecular formula C19H17ClN4O2 and a molecular weight of 368.82 g/mol. Its IUPAC name is [(2S)-6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2S)-6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone
PubChem CID99812147
Molecular FormulaC19H17ClN4O2
Molecular Weight368.82 g/mol
Exact Mass368.10
IUPAC Name[(2S)-6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone
SMILESCc1cc(C(=O)N2C[C@H](C)Oc3ccc(Cl)cc32)ccc1-n1cncn1
InChIInChI=1S/C19H17ClN4O2/c1-12-7-14(3-5-16(12)24-11-21-10-22-24)19(25)23-9-13(2)26-18-6-4-15(20)8-17(18)23/h3-8,10-11,13H,9H2,1-2H3/t13-/m0/s1
InChIKeyGYHHSRZUNITHAR-ZDUSSCGKSA-N
XLogP3.66
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2S)-6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone with MolForge

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Related Compounds

[(2S)-6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone
CID 97009478
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 71998751
[(3R)-3-aminopyrrolidin-1-yl]-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride
CID 119413554
[(3R)-3-aminopiperidin-1-yl]-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 124594340
3-methyl-4-(1,2,4-triazol-1-yl)benzenecarbothioamide
CID 60929947
[4-(1-aminoethyl)piperidin-1-yl]-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 119521017
N-(cyclopropylmethyl)-3-methyl-4-(1,2,4-triazol-1-yl)benzamide
CID 166214673
1-(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1-methylpyrazol-4-yl)ethanone
CID 71993834
[(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[1-(2-methylphenyl)pyrazol-4-yl]methanone
CID 99816977
2-[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196071
[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
CID 99817438
3-methyl-N-(2-methylpiperidin-4-yl)-4-(1,2,4-triazol-1-yl)benzamide
CID 120601161

Frequently Asked Questions

What is the IUPAC name of [(2S)-6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone?
The IUPAC name of [(2S)-6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone (CID 99812147) is [(2S)-6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone.
What is the SMILES notation for [(2S)-6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone?
The canonical SMILES for [(2S)-6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone is Cc1cc(C(=O)N2C[C@H](C)Oc3ccc(Cl)cc32)ccc1-n1cncn1.
What is the InChIKey of [(2S)-6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone?
The InChIKey is GYHHSRZUNITHAR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H17ClN4O2/c1-12-7-14(3-5-16(12)24-11-21-10-22-24)19(25)23-9-13(2)26-18-6-4-15(20)8-17(18)23/h3-8,10-11,13H,9H2,1-2H3/t13-/m0/s1.
What are the key properties of [(2S)-6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone?
[(2S)-6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone has a molecular weight of 368.82 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone is sourced from PubChem (CID 99812147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).