4-[4-[[(1S)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3,5-dimethyl-1,2,4-triazole

C19H17Cl2N3O — CID 173094096

IUPAC4-[4-[[(1S)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3,5-dimethyl-1,2,4-triazole
SMILESCc1nnc(C)n1-c1ccc(O[C@H]2CCc3c(Cl)cc(Cl)cc32)cc1
InChIInChI=1S/C19H17Cl2N3O/c1-11-22-23-12(2)24(11)14-3-5-15(6-4-14)25-19-8-7-16-17(19)9-13(20)10-18(16)21/h3-6,9-10,19H,7-8H2,1-2H3/t19-/m0/s1
InChIKeyPVPANSKQHQQOHH-IBGZPJMESA-N
MW374.27 g/mol
LogP5.26
Rot. Bonds3

About 4-[4-[[(1S)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3,5-dimethyl-1,2,4-triazole

4-[4-[[(1S)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3,5-dimethyl-1,2,4-triazole (PubChem CID 173094096) has the molecular formula C19H17Cl2N3O and a molecular weight of 374.27 g/mol. Its IUPAC name is 4-[4-[[(1S)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3,5-dimethyl-1,2,4-triazole.

Molecular Properties

Compound Name4-[4-[[(1S)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3,5-dimethyl-1,2,4-triazole
PubChem CID173094096
Molecular FormulaC19H17Cl2N3O
Molecular Weight374.27 g/mol
Exact Mass373.07
IUPAC Name4-[4-[[(1S)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3,5-dimethyl-1,2,4-triazole
SMILESCc1nnc(C)n1-c1ccc(O[C@H]2CCc3c(Cl)cc(Cl)cc32)cc1
InChIInChI=1S/C19H17Cl2N3O/c1-11-22-23-12(2)24(11)14-3-5-15(6-4-14)25-19-8-7-16-17(19)9-13(20)10-18(16)21/h3-6,9-10,19H,7-8H2,1-2H3/t19-/m0/s1
InChIKeyPVPANSKQHQQOHH-IBGZPJMESA-N
XLogP5.26
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.27
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(1R)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]benzenethiol
CID 139298700
5-[4-[(4,6-dichloro-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]-2,4-dimethyl-1,3-thiazole
CID 141341682
1-[(1S,2S)-4,6-dichloro-1-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol
CID 67310643
1-[4,6-dichloro-1-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]-1,4-diazepane
CID 76775018
(3R)-1-[(1S,2S)-4,6-dichloro-1-[4-(5-methyltetrazol-1-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol
CID 58393605
N'-[(1S,2S)-4,6-dichloro-1-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-fluorophenoxy]-2,3-dihydro-1H-inden-2-yl]-N,N,N'-trimethylethane-1,2-diamine
CID 58393600
(2R,3R)-N,N'-bis[2-[2-[2-[[4-[[(1R)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide
CID 163788913
4-[4,6-dichloro-1-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-fluorophenoxy]-2,3-dihydro-1H-inden-2-yl]morpholine
CID 76775285
(3R)-1-[(1R,2S)-4,6-dichloro-1-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2,3-dimethylphenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol
CID 67311481
(1S)-1,4,6-trichloro-2,3-dihydro-1H-indene
CID 94828375
1-[(1S,2S)-4,6-dichloro-1-[4-(3-ethyl-5-propan-2-yl-1,2,4-triazol-4-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol
CID 67310324
(3R)-1-[(1R,2S)-4,6-dichloro-1-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2,3-difluorophenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol
CID 67310213

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(1S)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3,5-dimethyl-1,2,4-triazole?
The IUPAC name of 4-[4-[[(1S)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3,5-dimethyl-1,2,4-triazole (CID 173094096) is 4-[4-[[(1S)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3,5-dimethyl-1,2,4-triazole.
What is the SMILES notation for 4-[4-[[(1S)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3,5-dimethyl-1,2,4-triazole?
The canonical SMILES for 4-[4-[[(1S)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3,5-dimethyl-1,2,4-triazole is Cc1nnc(C)n1-c1ccc(O[C@H]2CCc3c(Cl)cc(Cl)cc32)cc1.
What is the InChIKey of 4-[4-[[(1S)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3,5-dimethyl-1,2,4-triazole?
The InChIKey is PVPANSKQHQQOHH-IBGZPJMESA-N. The full InChI is InChI=1S/C19H17Cl2N3O/c1-11-22-23-12(2)24(11)14-3-5-15(6-4-14)25-19-8-7-16-17(19)9-13(20)10-18(16)21/h3-6,9-10,19H,7-8H2,1-2H3/t19-/m0/s1.
What are the key properties of 4-[4-[[(1S)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3,5-dimethyl-1,2,4-triazole?
4-[4-[[(1S)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3,5-dimethyl-1,2,4-triazole has a molecular weight of 374.27 g/mol, XLogP of 5.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(1S)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3,5-dimethyl-1,2,4-triazole is sourced from PubChem (CID 173094096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).