1-[[4-[4-(1-hydroxycyclopropyl)naphthalen-1-yl]-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

C18H17N3O2S — CID 155216379

IUPAC1-[[4-[4-(1-hydroxycyclopropyl)naphthalen-1-yl]-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
SMILESCC(=O)CSc1nncn1-c1ccc(C2(O)CC2)c2ccccc12
InChIInChI=1S/C18H17N3O2S/c1-12(22)10-24-17-20-19-11-21(17)16-7-6-15(18(23)8-9-18)13-4-2-3-5-14(13)16/h2-7,11,23H,8-10H2,1H3
InChIKeyDJMOFWCOGZRERL-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.08
Rot. Bonds5

About 1-[[4-[4-(1-hydroxycyclopropyl)naphthalen-1-yl]-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

1-[[4-[4-(1-hydroxycyclopropyl)naphthalen-1-yl]-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (PubChem CID 155216379) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is 1-[[4-[4-(1-hydroxycyclopropyl)naphthalen-1-yl]-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.

Molecular Properties

Compound Name1-[[4-[4-(1-hydroxycyclopropyl)naphthalen-1-yl]-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
PubChem CID155216379
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Name1-[[4-[4-(1-hydroxycyclopropyl)naphthalen-1-yl]-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
SMILESCC(=O)CSc1nncn1-c1ccc(C2(O)CC2)c2ccccc12
InChIInChI=1S/C18H17N3O2S/c1-12(22)10-24-17-20-19-11-21(17)16-7-6-15(18(23)8-9-18)13-4-2-3-5-14(13)16/h2-7,11,23H,8-10H2,1H3
InChIKeyDJMOFWCOGZRERL-UHFFFAOYSA-N
XLogP3.08
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-(1-hydroxycyclopropyl)naphthalen-1-yl]-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The IUPAC name of 1-[[4-[4-(1-hydroxycyclopropyl)naphthalen-1-yl]-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (CID 155216379) is 1-[[4-[4-(1-hydroxycyclopropyl)naphthalen-1-yl]-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.
What is the SMILES notation for 1-[[4-[4-(1-hydroxycyclopropyl)naphthalen-1-yl]-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The canonical SMILES for 1-[[4-[4-(1-hydroxycyclopropyl)naphthalen-1-yl]-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is CC(=O)CSc1nncn1-c1ccc(C2(O)CC2)c2ccccc12.
What is the InChIKey of 1-[[4-[4-(1-hydroxycyclopropyl)naphthalen-1-yl]-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The InChIKey is DJMOFWCOGZRERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-12(22)10-24-17-20-19-11-21(17)16-7-6-15(18(23)8-9-18)13-4-2-3-5-14(13)16/h2-7,11,23H,8-10H2,1H3.
What are the key properties of 1-[[4-[4-(1-hydroxycyclopropyl)naphthalen-1-yl]-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
1-[[4-[4-(1-hydroxycyclopropyl)naphthalen-1-yl]-1,2,4-triazol-3-yl]sulfanyl]propan-2-one has a molecular weight of 339.42 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[4-(1-hydroxycyclopropyl)naphthalen-1-yl]-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is sourced from PubChem (CID 155216379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).