5-[(2-methyl-3,4-dihydro-1H-naphthalen-2-yl)sulfanyl]-1H-1,2,4-triazole

C13H15N3S — CID 139842059

IUPAC5-[(2-methyl-3,4-dihydro-1H-naphthalen-2-yl)sulfanyl]-1H-1,2,4-triazole
SMILESCC1(Sc2ncn[nH]2)CCc2ccccc2C1
InChIInChI=1S/C13H15N3S/c1-13(17-12-14-9-15-16-12)7-6-10-4-2-3-5-11(10)8-13/h2-5,9H,6-8H2,1H3,(H,14,15,16)
InChIKeyZLWQDKUUXJBXRP-UHFFFAOYSA-N
MW245.35 g/mol
LogP2.84
Rot. Bonds2

About 5-[(2-methyl-3,4-dihydro-1H-naphthalen-2-yl)sulfanyl]-1H-1,2,4-triazole

5-[(2-methyl-3,4-dihydro-1H-naphthalen-2-yl)sulfanyl]-1H-1,2,4-triazole (PubChem CID 139842059) has the molecular formula C13H15N3S and a molecular weight of 245.35 g/mol. Its IUPAC name is 5-[(2-methyl-3,4-dihydro-1H-naphthalen-2-yl)sulfanyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(2-methyl-3,4-dihydro-1H-naphthalen-2-yl)sulfanyl]-1H-1,2,4-triazole
PubChem CID139842059
Molecular FormulaC13H15N3S
Molecular Weight245.35 g/mol
Exact Mass245.10
IUPAC Name5-[(2-methyl-3,4-dihydro-1H-naphthalen-2-yl)sulfanyl]-1H-1,2,4-triazole
SMILESCC1(Sc2ncn[nH]2)CCc2ccccc2C1
InChIInChI=1S/C13H15N3S/c1-13(17-12-14-9-15-16-12)7-6-10-4-2-3-5-11(10)8-13/h2-5,9H,6-8H2,1H3,(H,14,15,16)
InChIKeyZLWQDKUUXJBXRP-UHFFFAOYSA-N
XLogP2.84
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-methyl-3,4-dihydro-1H-naphthalen-2-yl)sulfanyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[(2-methyl-3,4-dihydro-1H-naphthalen-2-yl)sulfanyl]-1H-1,2,4-triazole (CID 139842059) is 5-[(2-methyl-3,4-dihydro-1H-naphthalen-2-yl)sulfanyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(2-methyl-3,4-dihydro-1H-naphthalen-2-yl)sulfanyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[(2-methyl-3,4-dihydro-1H-naphthalen-2-yl)sulfanyl]-1H-1,2,4-triazole is CC1(Sc2ncn[nH]2)CCc2ccccc2C1.
What is the InChIKey of 5-[(2-methyl-3,4-dihydro-1H-naphthalen-2-yl)sulfanyl]-1H-1,2,4-triazole?
The InChIKey is ZLWQDKUUXJBXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3S/c1-13(17-12-14-9-15-16-12)7-6-10-4-2-3-5-11(10)8-13/h2-5,9H,6-8H2,1H3,(H,14,15,16).
What are the key properties of 5-[(2-methyl-3,4-dihydro-1H-naphthalen-2-yl)sulfanyl]-1H-1,2,4-triazole?
5-[(2-methyl-3,4-dihydro-1H-naphthalen-2-yl)sulfanyl]-1H-1,2,4-triazole has a molecular weight of 245.35 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methyl-3,4-dihydro-1H-naphthalen-2-yl)sulfanyl]-1H-1,2,4-triazole is sourced from PubChem (CID 139842059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).