4-(1H-pyrazol-5-ylmethyl)-1,4-thiazepane

C9H15N3S — CID 130978157

IUPAC4-(1H-pyrazol-5-ylmethyl)-1,4-thiazepane
SMILESc1cc(CN2CCCSCC2)[nH]n1
InChIInChI=1S/C9H15N3S/c1-4-12(5-7-13-6-1)8-9-2-3-10-11-9/h2-3H,1,4-8H2,(H,10,11)
InChIKeyVTVMDHPUSKIJKL-UHFFFAOYSA-N
MW197.31 g/mol
LogP1.35
Rot. Bonds2

About 4-(1H-pyrazol-5-ylmethyl)-1,4-thiazepane

4-(1H-pyrazol-5-ylmethyl)-1,4-thiazepane (PubChem CID 130978157) has the molecular formula C9H15N3S and a molecular weight of 197.31 g/mol. Its IUPAC name is 4-(1H-pyrazol-5-ylmethyl)-1,4-thiazepane.

Molecular Properties

Compound Name4-(1H-pyrazol-5-ylmethyl)-1,4-thiazepane
PubChem CID130978157
Molecular FormulaC9H15N3S
Molecular Weight197.31 g/mol
Exact Mass197.10
IUPAC Name4-(1H-pyrazol-5-ylmethyl)-1,4-thiazepane
SMILESc1cc(CN2CCCSCC2)[nH]n1
InChIInChI=1S/C9H15N3S/c1-4-12(5-7-13-6-1)8-9-2-3-10-11-9/h2-3H,1,4-8H2,(H,10,11)
InChIKeyVTVMDHPUSKIJKL-UHFFFAOYSA-N
XLogP1.35
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.31
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-pyrazol-5-ylmethyl)-1,4-thiazepane?
The IUPAC name of 4-(1H-pyrazol-5-ylmethyl)-1,4-thiazepane (CID 130978157) is 4-(1H-pyrazol-5-ylmethyl)-1,4-thiazepane.
What is the SMILES notation for 4-(1H-pyrazol-5-ylmethyl)-1,4-thiazepane?
The canonical SMILES for 4-(1H-pyrazol-5-ylmethyl)-1,4-thiazepane is c1cc(CN2CCCSCC2)[nH]n1.
What is the InChIKey of 4-(1H-pyrazol-5-ylmethyl)-1,4-thiazepane?
The InChIKey is VTVMDHPUSKIJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3S/c1-4-12(5-7-13-6-1)8-9-2-3-10-11-9/h2-3H,1,4-8H2,(H,10,11).
What are the key properties of 4-(1H-pyrazol-5-ylmethyl)-1,4-thiazepane?
4-(1H-pyrazol-5-ylmethyl)-1,4-thiazepane has a molecular weight of 197.31 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-pyrazol-5-ylmethyl)-1,4-thiazepane is sourced from PubChem (CID 130978157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).