1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1-cyclopropyltetrazol-5-yl)sulfanylethanone

C16H19ClN6OS — CID 9362903

IUPAC1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1-cyclopropyltetrazol-5-yl)sulfanylethanone
SMILESO=C(CSc1nnnn1C1CC1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C16H19ClN6OS/c17-12-2-1-3-14(10-12)21-6-8-22(9-7-21)15(24)11-25-16-18-19-20-23(16)13-4-5-13/h1-3,10,13H,4-9,11H2
InChIKeyAMGHAKQMZVONGT-UHFFFAOYSA-N
MW378.89 g/mol
LogP2.10
Rot. Bonds5

About 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1-cyclopropyltetrazol-5-yl)sulfanylethanone

1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1-cyclopropyltetrazol-5-yl)sulfanylethanone (PubChem CID 9362903) has the molecular formula C16H19ClN6OS and a molecular weight of 378.89 g/mol. Its IUPAC name is 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1-cyclopropyltetrazol-5-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1-cyclopropyltetrazol-5-yl)sulfanylethanone
PubChem CID9362903
Molecular FormulaC16H19ClN6OS
Molecular Weight378.89 g/mol
Exact Mass378.10
IUPAC Name1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1-cyclopropyltetrazol-5-yl)sulfanylethanone
SMILESO=C(CSc1nnnn1C1CC1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C16H19ClN6OS/c17-12-2-1-3-14(10-12)21-6-8-22(9-7-21)15(24)11-25-16-18-19-20-23(16)13-4-5-13/h1-3,10,13H,4-9,11H2
InChIKeyAMGHAKQMZVONGT-UHFFFAOYSA-N
XLogP2.10
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.89
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1-cyclopropyltetrazol-5-yl)sulfanylethanone?
The IUPAC name of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1-cyclopropyltetrazol-5-yl)sulfanylethanone (CID 9362903) is 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1-cyclopropyltetrazol-5-yl)sulfanylethanone.
What is the SMILES notation for 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1-cyclopropyltetrazol-5-yl)sulfanylethanone?
The canonical SMILES for 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1-cyclopropyltetrazol-5-yl)sulfanylethanone is O=C(CSc1nnnn1C1CC1)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1-cyclopropyltetrazol-5-yl)sulfanylethanone?
The InChIKey is AMGHAKQMZVONGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN6OS/c17-12-2-1-3-14(10-12)21-6-8-22(9-7-21)15(24)11-25-16-18-19-20-23(16)13-4-5-13/h1-3,10,13H,4-9,11H2.
What are the key properties of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1-cyclopropyltetrazol-5-yl)sulfanylethanone?
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1-cyclopropyltetrazol-5-yl)sulfanylethanone has a molecular weight of 378.89 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1-cyclopropyltetrazol-5-yl)sulfanylethanone is sourced from PubChem (CID 9362903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).