3-[5-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide

C16H17ClN4O3S — CID 18166824

IUPAC3-[5-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide
SMILESNC(=O)CCc1nnc(SCc2cc(Cl)c3c(c2)OCO3)n1C1CC1
InChIInChI=1S/C16H17ClN4O3S/c17-11-5-9(6-12-15(11)24-8-23-12)7-25-16-20-19-14(4-3-13(18)22)21(16)10-1-2-10/h5-6,10H,1-4,7-8H2,(H2,18,22)
InChIKeyXSXSSFBDIMTZQP-UHFFFAOYSA-N
MW380.86 g/mol
LogP2.71
Rot. Bonds7

About 3-[5-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide

3-[5-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide (PubChem CID 18166824) has the molecular formula C16H17ClN4O3S and a molecular weight of 380.86 g/mol. Its IUPAC name is 3-[5-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound Name3-[5-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide
PubChem CID18166824
Molecular FormulaC16H17ClN4O3S
Molecular Weight380.86 g/mol
Exact Mass380.07
IUPAC Name3-[5-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide
SMILESNC(=O)CCc1nnc(SCc2cc(Cl)c3c(c2)OCO3)n1C1CC1
InChIInChI=1S/C16H17ClN4O3S/c17-11-5-9(6-12-15(11)24-8-23-12)7-25-16-20-19-14(4-3-13(18)22)21(16)10-1-2-10/h5-6,10H,1-4,7-8H2,(H2,18,22)
InChIKeyXSXSSFBDIMTZQP-UHFFFAOYSA-N
XLogP2.71
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.86
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of 3-[5-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide (CID 18166824) is 3-[5-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for 3-[5-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for 3-[5-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide is NC(=O)CCc1nnc(SCc2cc(Cl)c3c(c2)OCO3)n1C1CC1.
What is the InChIKey of 3-[5-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide?
The InChIKey is XSXSSFBDIMTZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O3S/c17-11-5-9(6-12-15(11)24-8-23-12)7-25-16-20-19-14(4-3-13(18)22)21(16)10-1-2-10/h5-6,10H,1-4,7-8H2,(H2,18,22).
What are the key properties of 3-[5-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide?
3-[5-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide has a molecular weight of 380.86 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 18166824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).