3-cyclopropyl-5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-4-methyl-1,2,4-triazole

C15H17N3O2S — CID 17448462

IUPAC3-cyclopropyl-5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-4-methyl-1,2,4-triazole
SMILESCn1c(SCC2COc3ccccc3O2)nnc1C1CC1
InChIInChI=1S/C15H17N3O2S/c1-18-14(10-6-7-10)16-17-15(18)21-9-11-8-19-12-4-2-3-5-13(12)20-11/h2-5,10-11H,6-9H2,1H3
InChIKeyNUGHASMGAKMWKV-UHFFFAOYSA-N
MW303.39 g/mol
LogP2.62
Rot. Bonds4

About 3-cyclopropyl-5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-4-methyl-1,2,4-triazole

3-cyclopropyl-5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-4-methyl-1,2,4-triazole (PubChem CID 17448462) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is 3-cyclopropyl-5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-cyclopropyl-5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-4-methyl-1,2,4-triazole
PubChem CID17448462
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name3-cyclopropyl-5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-4-methyl-1,2,4-triazole
SMILESCn1c(SCC2COc3ccccc3O2)nnc1C1CC1
InChIInChI=1S/C15H17N3O2S/c1-18-14(10-6-7-10)16-17-15(18)21-9-11-8-19-12-4-2-3-5-13(12)20-11/h2-5,10-11H,6-9H2,1H3
InChIKeyNUGHASMGAKMWKV-UHFFFAOYSA-N
XLogP2.62
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-1-methyltetrazole
CID 4592616
4-[5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]pyridine
CID 2480714
4-[5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]morpholine
CID 9378611
(2S)-4-[(2-chlorophenyl)methyl]-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]morpholine
CID 9464756
2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-5-methyl-1,3,4-thiadiazole
CID 40560885
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylacetamide
CID 24573703
2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 17482690
3-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-5-(3-phenoxypropylsulfanyl)-1,2,4-triazole
CID 43030980
3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
CID 25393758
2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 18128997
2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 40953286
2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol
CID 110879295

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-4-methyl-1,2,4-triazole?
The IUPAC name of 3-cyclopropyl-5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-4-methyl-1,2,4-triazole (CID 17448462) is 3-cyclopropyl-5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-cyclopropyl-5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-cyclopropyl-5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-4-methyl-1,2,4-triazole is Cn1c(SCC2COc3ccccc3O2)nnc1C1CC1.
What is the InChIKey of 3-cyclopropyl-5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-4-methyl-1,2,4-triazole?
The InChIKey is NUGHASMGAKMWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-18-14(10-6-7-10)16-17-15(18)21-9-11-8-19-12-4-2-3-5-13(12)20-11/h2-5,10-11H,6-9H2,1H3.
What are the key properties of 3-cyclopropyl-5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-4-methyl-1,2,4-triazole?
3-cyclopropyl-5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-4-methyl-1,2,4-triazole has a molecular weight of 303.39 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-4-methyl-1,2,4-triazole is sourced from PubChem (CID 17448462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).